6-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-N4-(propan-2-yl)pyrimidine-2,4-diamine

• ChemBase编号: 454745
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: n1c(N2Cc3c(nc(nc3)CC(C)C)C2)cc(nc1N)NC(C)C
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1cc(NC(C)C)nc(n1)N)C
• InChI: InChI=1S/C17H25N7/c1-10(2)5-14-19-7-12-8-24(9-13(12)21-14)16-6-15(20-11(3)4)22-17(18)23-16/h6-7,10-11H,5,8-9H2,1-4H3,(H3,18,20,22,23)
• InChIKey: NHGWAUMTOYHBTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-N4-(propan-2-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-isopropyl-6-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidine-2,4-diamine
• 别名: 6-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-N~4~-isopropylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.036457
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.8927711
• LogD (pH = 7.4): 3.1016061
• Log P: 3.2191658
• 摩尔折射率: 99.4957 cm^3
• 极化性: 35.51864 Å^3
• 极化表面积: 92.85 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: 2
• Log P: 3.08
• LOG S: -4.22
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 5