5-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-cyclopropylpyrimidin-4-ol

• ChemBase ID: 469577
• Molecular Formular: C19H17ClN4O2
• Molecular Mass: 368.81688
• Monoisotopic Mass: 368.10400348
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C(=O)c1c(nc(nc1)C1CC1)O)C2
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C19H17ClN4O2/c20-14-3-1-2-11-13-9-24(7-6-15(13)22-16(11)14)19(26)12-8-21-17(10-4-5-10)23-18(12)25/h1-3,8,10,22H,4-7,9H2,(H,21,23,25)
• InChIKey: CNZJDYYSZNIPMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.887019
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6311855
• LogD (pH = 7.4): 3.6310518
• Log P: 3.6311893
• Molar Refractivity: 99.7135 cm^3
• Polarizability: 38.18334 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.94
• LOG S: -3.55
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 2