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

• ChemBase编号: 481411
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: N1(c2c(CNc3nc(ccn3)NC)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: CNc1ccnc(n1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H22N6/c1-21-18-8-11-23-20(25-18)24-13-16-7-4-10-22-19(16)26-12-9-15-5-2-3-6-17(15)14-26/h2-8,10-11H,9,12-14H2,1H3,(H2,21,23,24,25)
• InChIKey: HIXAIVTWIDFPCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-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}-N4-methylpyrimidine-2,4-diamine
• 别名: N~2~-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-N~4~-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.703917
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2963673
• LogD (pH = 7.4): 3.0115755
• Log P: 3.242199
• 摩尔折射率: 108.4894 cm^3
• 极化性: 38.63835 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: 1.97
• LOG S: -3.41
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5