3-methyl-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridin-2-amine

• ChemBase编号: 600164
• 分子式: C15H17N3
• 平均质量: 239.31558
• 单一同位素质量: 239.14224756
• SMILES: c1(c2cc(c(nc2)N)C)c2c(CNCC2)ccc1
• Canonical SMILES: Nc1ncc(cc1C)c1cccc2c1CCNC2
• InChI: InChI=1S/C15H17N3/c1-10-7-12(9-18-15(10)16)13-4-2-3-11-8-17-6-5-14(11)13/h2-4,7,9,17H,5-6,8H2,1H3,(H2,16,18)
• InChIKey: ZUNLXJSMHWRSDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridin-2-amine
• IUPAC传统名: 3-methyl-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridin-2-amine
• 别名: 3-methyl-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridin-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9588898
• LogD (pH = 7.4): 0.18196644
• Log P: 2.279989
• 摩尔折射率: 75.65 cm^3
• 极化性: 29.600397 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.3
• LOG S: -1.9
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 1