5-({6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-2-(2-methoxyethyl)pyrimidine

• ChemBase ID: 830617
• Molecular Formular: C19H21ClN4O
• Molecular Mass: 356.84924
• Monoisotopic Mass: 356.14038899
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)Cc1cnc(nc1)CCOC
• Canonical SMILES: COCCc1ncc(cn1)CN1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C19H21ClN4O/c1-25-8-6-18-21-9-13(10-22-18)11-24-7-5-17-15(12-24)14-3-2-4-16(20)19(14)23-17/h2-4,9-10,23H,5-8,11-12H2,1H3
• InChIKey: KVRCEZGDUAYGJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-2-(2-methoxyethyl)pyrimidine
• IUPAC Traditional name: 5-({6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-2-(2-methoxyethyl)pyrimidine
• Synonyms: 6-chloro-2-{[2-(2-methoxyethyl)-5-pyrimidinyl]methyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.822208
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1672094
• LogD (pH = 7.4): 2.5553389
• Log P: 2.5634127
• Molar Refractivity: 100.8436 cm^3
• Polarizability: 39.433285 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -2.73
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 5