2-(4-methyl-1,4-diazepan-1-yl)-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 747347
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)CN1CCN(CCC1)C)C2
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C20H27N5O/c1-23-9-5-10-24(13-12-23)15-19(26)25-11-8-17-18(14-25)22-20(21-17)16-6-3-2-4-7-16/h2-4,6-7H,5,8-15H2,1H3,(H,21,22)
• InChIKey: ZGTCKRHFCMOKIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,4-diazepan-1-yl)-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 2-(4-methyl-1,4-diazepan-1-yl)-1-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethanone
• 别名: 5-[(4-methyl-1,4-diazepan-1-yl)acetyl]-2-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.740394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5634477
• LogD (pH = 7.4): -0.6041342
• Log P: 0.659075
• 摩尔折射率: 114.0481 cm^3
• 极化性: 40.47167 Å^3
• 极化表面积: 55.47 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.15
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 3