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

• ChemBase编号: 354417
• 分子式: C20H19ClN4
• 平均质量: 350.84466
• 单一同位素质量: 350.12982431
• SMILES: N1(c2c(CNc3ncc(Cl)cc3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: Clc1ccc(nc1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H19ClN4/c21-18-7-8-19(24-13-18)23-12-16-6-3-10-22-20(16)25-11-9-15-4-1-2-5-17(15)14-25/h1-8,10,13H,9,11-12,14H2,(H,23,24)
• InChIKey: VXLKPKMZJQTWBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.870968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.69161
• LogD (pH = 7.4): 4.3781424
• Log P: 4.4005175
• 摩尔折射率: 104.3332 cm^3
• 极化性: 38.41806 Å^3
• 极化表面积: 41.05 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: 2
• 质子供体: 1
• Log P: 4.23
• LOG S: -5.37
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4