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

• ChemBase编号: 772628
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: n1c(c(cnc1NCc1c(N2Cc3c(CC2)cccc3)nccc1)C)N
• Canonical SMILES: Cc1cnc(nc1N)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H22N6/c1-14-11-23-20(25-18(14)21)24-12-16-7-4-9-22-19(16)26-10-8-15-5-2-3-6-17(15)13-26/h2-7,9,11H,8,10,12-13H2,1H3,(H3,21,23,24,25)
• InChIKey: MJDZANVMXKOXRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N2-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: N2-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-5-methylpyrimidine-2,4-diamine
• 别名: N~2~-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-5-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.304046
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5573105
• LogD (pH = 7.4): 3.2678668
• Log P: 3.4539163
• 摩尔折射率: 108.0372 cm^3
• 极化性: 38.561237 Å^3
• 极化表面积: 79.96 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: 2
• Log P: 1.77
• LOG S: -3.24
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4