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

• ChemBase编号: 794509
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: n1c(N(C)C)ccnc1NCc1c(N2Cc3c(CC2)cccc3)nccc1
• Canonical SMILES: CN(c1ccnc(n1)NCc1cccnc1N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C21H24N6/c1-26(2)19-9-12-23-21(25-19)24-14-17-8-5-11-22-20(17)27-13-10-16-6-3-4-7-18(16)15-27/h3-9,11-12H,10,13-15H2,1-2H3,(H,23,24,25)
• InChIKey: UMTKYVPEELVKHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.688578
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9644438
• LogD (pH = 7.4): 3.6781452
• Log P: 3.8774648
• 摩尔折射率: 112.7242 cm^3
• 极化性: 40.48115 Å^3
• 极化表面积: 57.18 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: 1
• Log P: 2.7
• LOG S: -4.13
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 5