(1H-1,3-benzodiazol-2-ylmethyl)(methyl)[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amine

• ChemBase编号: 661678
• 分子式: C20H24N4
• 平均质量: 320.43136
• 单一同位素质量: 320.20009679
• SMILES: n1c([nH]c2c1cccc2)CN(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN(CC1Cc2ccccc2CN1C)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H24N4/c1-23(14-20-21-18-9-5-6-10-19(18)22-20)13-17-11-15-7-3-4-8-16(15)12-24(17)2/h3-10,17H,11-14H2,1-2H3,(H,21,22)
• InChIKey: NZLMPTJCASKKAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-1,3-benzodiazol-2-ylmethyl)(methyl)[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amine
• IUPAC传统名: (1H-1,3-benzodiazol-2-ylmethyl)(methyl)[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amine
• 别名: (1H-benzimidazol-2-ylmethyl)methyl[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]amine

理论计算性质

JChem

• Acid pKa: 11.481064
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.10624894
• LogD (pH = 7.4): 2.0236719
• Log P: 3.1168404
• 摩尔折射率: 98.4497 cm^3
• 极化性: 39.47044 Å^3
• 极化表面积: 35.16 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: 3.5
• LOG S: -3.52
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4