[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 677288
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: c1(nc2n(c1CNCC1N(Cc3c(C1)cccc3)C)cccc2)C(=O)N1CCCC1
• Canonical SMILES: CN1Cc2ccccc2CC1CNCc1c(nc2n1cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C24H29N5O/c1-27-17-19-9-3-2-8-18(19)14-20(27)15-25-16-21-23(24(30)28-11-6-7-12-28)26-22-10-4-5-13-29(21)22/h2-5,8-10,13,20,25H,6-7,11-12,14-17H2,1H3
• InChIKey: BHRNUPTYGZIEPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 1-(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)-N-{[2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1713183
• LogD (pH = 7.4): 0.9046415
• Log P: 2.170313
• 摩尔折射率: 120.7142 cm^3
• 极化性: 45.65299 Å^3
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.56
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 5