7-methyl-3-[5-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]quinolin-2-ol

• ChemBase编号: 471353
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2cnccc2)c(nc2c(c1)ccc(c2)C)O
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)C1N(CCc2c1nc[nH]2)Cc1cccnc1)O
• InChI: InChI=1S/C22H21N5O/c1-14-4-5-16-10-17(22(28)26-19(16)9-14)21-20-18(24-13-25-20)6-8-27(21)12-15-3-2-7-23-11-15/h2-5,7,9-11,13,21H,6,8,12H2,1H3,(H,24,25)(H,26,28)
• InChIKey: NWTASACSNFCIJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-[5-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]quinolin-2-ol
• IUPAC传统名: 7-methyl-3-[5-(pyridin-3-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]quinolin-2-ol
• 别名: 7-methyl-3-[5-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]quinolin-2-ol

理论计算性质

JChem

• Acid pKa: 10.606626
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.69639
• LogD (pH = 7.4): 2.8938885
• Log P: 3.014031
• 摩尔折射率: 108.4013 cm^3
• 极化性: 42.509995 Å^3
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.13
• LOG S: -0.56
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 3