{[6-chloro-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[2-(1H-imidazol-1-yl)ethyl]methylamine

• ChemBase ID: 442518
• Molecular Formular: C24H25ClN6O
• Molecular Mass: 448.9479
• Monoisotopic Mass: 448.17783713
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(CCn1cncc1)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CN(Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2)CCn1cncc1
• InChI: InChI=1S/C24H25ClN6O/c1-28(12-13-29-11-9-26-17-29)16-21-23(27-22-7-6-20(25)15-31(21)22)24(32)30-10-8-18-4-2-3-5-19(18)14-30/h2-7,9,11,15,17H,8,10,12-14,16H2,1H3
• InChIKey: YCWYRVZYZYSPBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[6-chloro-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[2-(1H-imidazol-1-yl)ethyl]methylamine
• IUPAC Traditional name: {[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[2-(imidazol-1-yl)ethyl]methylamine
• Synonyms: N-{[6-chloro-2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2-(1H-imidazol-1-yl)-N-methylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.41735122
• LogD (pH = 7.4): 2.1844456
• Log P: 2.5801232
• Molar Refractivity: 127.5239 cm^3
• Polarizability: 47.60884 Å^3
• Polar Surface Area: 58.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.04
• LOG S: -4.05
• Polar Surface Area: 58.67 Å^2
• Rotatable Bonds: 6