N2,6-dimethyl-N4-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 654154
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: N1(c2c(CNc3nc(nc(c3)C)NC)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: CNc1nc(NCc2cccnc2N2CCc3c(C2)cccc3)cc(n1)C
• InChI: InChI=1S/C21H24N6/c1-15-12-19(26-21(22-2)25-15)24-13-17-8-5-10-23-20(17)27-11-9-16-6-3-4-7-18(16)14-27/h3-8,10,12H,9,11,13-14H2,1-2H3,(H2,22,24,25,26)
• InChIKey: JYSDJUOKFAFBDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,6-dimethyl-N4-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: N4-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-N2,6-dimethylpyrimidine-2,4-diamine
• 别名: N~4~-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-N~2~,6-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.015009
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8870373
• LogD (pH = 7.4): 2.7056065
• Log P: 3.3735693
• 摩尔折射率: 113.0809 cm^3
• 极化性: 40.40279 Å^3
• 极化表面积: 65.97 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: 2
• Log P: 2.18
• LOG S: -3.69
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5