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

• ChemBase编号: 555789
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: N1(c2c(CNc3nc(ccn3)NCC)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: CCNc1ccnc(n1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H24N6/c1-2-22-19-9-12-24-21(26-19)25-14-17-8-5-11-23-20(17)27-13-10-16-6-3-4-7-18(16)15-27/h3-9,11-12H,2,10,13-15H2,1H3,(H2,22,24,25,26)
• InChIKey: WRLJXPIHIFAMHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.700777
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.661816
• LogD (pH = 7.4): 3.3774076
• Log P: 3.599007
• 摩尔折射率: 113.238 cm^3
• 极化性: 40.48152 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: 2.5
• LOG S: -3.96
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6