1-[2-(2-chlorophenyl)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl]-4-methyl-1,4-diazepane

• ChemBase编号: 394044
• 分子式: C20H22ClN5O
• 平均质量: 383.87458
• 单一同位素质量: 383.15128803
• SMILES: c1(n(c2c(n1)cc(C(=O)N1CCN(CCC1)C)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl
• InChI: InChI=1S/C20H22ClN5O/c1-24-8-5-9-26(11-10-24)20(27)14-12-17-19(22-13-14)25(2)18(23-17)15-6-3-4-7-16(15)21/h3-4,6-7,12-13H,5,8-11H2,1-2H3
• InChIKey: PHTDRTFSFJCEJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-chlorophenyl)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl]-4-methyl-1,4-diazepane
• IUPAC传统名: 1-[2-(2-chlorophenyl)-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-4-methyl-1,4-diazepane
• 别名: 2-(2-chlorophenyl)-3-methyl-6-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24509732
• LogD (pH = 7.4): 1.9619299
• Log P: 2.4668565
• 摩尔折射率: 117.3546 cm^3
• 极化性: 41.678127 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.69
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2