N,N-dimethyl-5-({methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amino}methyl)pyridin-2-amine

• ChemBase编号: 644599
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: N1(C(Cc2c(C1)cccc2)CN(Cc1cnc(N(C)C)cc1)C)C
• Canonical SMILES: CN(CC1Cc2ccccc2CN1C)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C20H28N4/c1-22(2)20-10-9-16(12-21-20)13-23(3)15-19-11-17-7-5-6-8-18(17)14-24(19)4/h5-10,12,19H,11,13-15H2,1-4H3
• InChIKey: IVCCBOGWZCUQSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-({methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amino}methyl)pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-({methyl[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino}methyl)pyridin-2-amine
• 别名: N,N-dimethyl-5-({methyl[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]amino}methyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.07050292
• LogD (pH = 7.4): 1.6963073
• Log P: 3.2422447
• 摩尔折射率: 102.7974 cm^3
• 极化性: 39.02173 Å^3
• 极化表面积: 22.61 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: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.22
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5