N4,N4-diethyl-6-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidine-2,4-diamine

• ChemBase编号: 589660
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: n1c(N2Cc3c(nc(nc3)c3ccccc3)C2)cc(nc1N)N(CC)CC
• Canonical SMILES: CCN(c1cc(nc(n1)N)N1Cc2c(C1)nc(nc2)c1ccccc1)CC
• InChI: InChI=1S/C20H23N7/c1-3-26(4-2)17-10-18(25-20(21)24-17)27-12-15-11-22-19(23-16(15)13-27)14-8-6-5-7-9-14/h5-11H,3-4,12-13H2,1-2H3,(H2,21,24,25)
• InChIKey: XNTXNVWUCRUNGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4-diethyl-6-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidine-2,4-diamine
• IUPAC传统名: N4,N4-diethyl-6-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidine-2,4-diamine
• 别名: N~4~,N~4~-diethyl-6-(2-phenyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.015123
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.0427794
• LogD (pH = 7.4): 4.1793156
• Log P: 4.270447
• 摩尔折射率: 121.0705 cm^3
• 极化性: 40.343487 Å^3
• 极化表面积: 84.06 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: 4
• 质子供体: 1
• Log P: 3.75
• LOG S: -5.04
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 5