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

• ChemBase编号: 501041
• 分子式: C19H19N5
• 平均质量: 317.38766
• 单一同位素质量: 317.16404563
• SMILES: N1(c2c(CNc3ncccn3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: c1cnc(nc1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H19N5/c1-2-6-17-14-24(12-8-15(17)5-1)18-16(7-3-9-20-18)13-23-19-21-10-4-11-22-19/h1-7,9-11H,8,12-14H2,(H,21,22,23)
• InChIKey: IYIBLAPKYQVVQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.539683
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5096548
• LogD (pH = 7.4): 3.1531856
• Log P: 3.1749632
• 摩尔折射率: 97.9821 cm^3
• 极化性: 35.665222 Å^3
• 极化表面积: 53.94 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: 2.59
• LOG S: -3.73
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4