N-(5-chloropyridin-2-yl)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)azepan-4-amine

• ChemBase编号: 415238
• 分子式: C20H24ClN5
• 平均质量: 369.89106
• 单一同位素质量: 369.17202347
• SMILES: c1(nc(n2c1cccc2)C)CN1CCC(Nc2ncc(Cl)cc2)CCC1
• Canonical SMILES: Clc1ccc(nc1)NC1CCCN(CC1)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C20H24ClN5/c1-15-23-18(19-6-2-3-11-26(15)19)14-25-10-4-5-17(9-12-25)24-20-8-7-16(21)13-22-20/h2-3,6-8,11,13,17H,4-5,9-10,12,14H2,1H3,(H,22,24)
• InChIKey: QXAOFLNTAPYCAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloropyridin-2-yl)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)azepan-4-amine
• IUPAC传统名: N-(5-chloropyridin-2-yl)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)azepan-4-amine
• 别名: N-(5-chloro-2-pyridinyl)-1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]-4-azepanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.029465612
• LogD (pH = 7.4): 1.4684848
• Log P: 2.338192
• 摩尔折射率: 108.1187 cm^3
• 极化性: 41.110394 Å^3
• 极化表面积: 45.46 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: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -3.9
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 4