{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[1-(pyridin-3-yl)propan-2-yl]amine

• ChemBase编号: 563747
• 分子式: C24H31N5O
• 平均质量: 405.53584
• 单一同位素质量: 405.25286064
• SMILES: c1(nc2n(c1CNC(Cc1cnccc1)C)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cc1cccnc1)NCc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C24H31N5O/c1-18-9-13-29-21(17-26-19(2)15-20-8-7-10-25-16-20)23(27-22(29)14-18)24(30)28-11-5-3-4-6-12-28/h7-10,13-14,16,19,26H,3-6,11-12,15,17H2,1-2H3
• InChIKey: VDPPSEUBFVOPON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[1-(pyridin-3-yl)propan-2-yl]amine
• IUPAC传统名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[1-(pyridin-3-yl)propan-2-yl]amine
• 别名: N-{[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-1-(3-pyridinyl)-2-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.015851527
• LogD (pH = 7.4): 1.5648704
• Log P: 2.9421353
• 摩尔折射率: 120.9754 cm^3
• 极化性: 45.721493 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.06
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6