N-methyl-6-(4-methyl-1,4-diazepan-1-yl)-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 705347
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: C(=O)(c1cnc(N2CCN(CCC2)C)cc1)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: CN1CCCN(CC1)c1ccc(cn1)C(=O)N(Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C23H27N5O/c1-26-12-5-13-28(15-14-26)22-11-9-19(16-24-22)23(29)27(2)17-20-10-8-18-6-3-4-7-21(18)25-20/h3-4,6-11,16H,5,12-15,17H2,1-2H3
• InChIKey: YRQNYEBCZIJKTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-(4-methyl-1,4-diazepan-1-yl)-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: N-methyl-6-(4-methyl-1,4-diazepan-1-yl)-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-methyl-6-(4-methyl-1,4-diazepan-1-yl)-N-(2-quinolinylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.20721632
• LogD (pH = 7.4): 1.5628736
• Log P: 2.6267462
• 摩尔折射率: 116.4422 cm^3
• 极化性: 45.16151 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.92
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4