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

• ChemBase编号: 707579
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: n1c(N(CC)C)ccnc1NCc1c(N2Cc3c(CC2)cccc3)nccc1
• Canonical SMILES: CCN(c1ccnc(n1)NCc1cccnc1N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C22H26N6/c1-3-27(2)20-10-13-24-22(26-20)25-15-18-9-6-12-23-21(18)28-14-11-17-7-4-5-8-19(17)16-28/h4-10,12-13H,3,11,14-16H2,1-2H3,(H,24,25,26)
• InChIKey: GWRUDPYXULGFGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.685411
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3310673
• LogD (pH = 7.4): 4.0429707
• Log P: 4.2342725
• 摩尔折射率: 117.4728 cm^3
• 极化性: 42.324623 Å^3
• 极化表面积: 57.18 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: 1
• Log P: 3.23
• LOG S: -4.69
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 6