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

• ChemBase编号: 865091
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: N1(c2c(CNc3nc(NC(C)C)ccn3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: CC(Nc1ccnc(n1)NCc1cccnc1N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C22H26N6/c1-16(2)26-20-9-12-24-22(27-20)25-14-18-8-5-11-23-21(18)28-13-10-17-6-3-4-7-19(17)15-28/h3-9,11-12,16H,10,13-15H2,1-2H3,(H2,24,25,26,27)
• InChIKey: OQVNKJSHNFCFPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.697635
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.087331
• LogD (pH = 7.4): 3.8027074
• Log P: 4.015582
• 摩尔折射率: 117.6568 cm^3
• 极化性: 42.324993 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.36
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6