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

• ChemBase编号: 424642
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: n1c(N2Cc3c(nc(nc3)CC(C)C)C2)cc(nc1N)NC1CC1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1cc(NC2CC2)nc(n1)N)C
• InChI: InChI=1S/C17H23N7/c1-10(2)5-14-19-7-11-8-24(9-13(11)21-14)16-6-15(20-12-3-4-12)22-17(18)23-16/h6-7,10,12H,3-5,8-9H2,1-2H3,(H3,18,20,22,23)
• InChIKey: WFYBIMHHENWAPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.77

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 17.03566
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.5723567
• LogD (pH = 7.4): 2.778346
• Log P: 2.8946712
• 摩尔折射率: 97.5395 cm^3
• 极化性: 34.79451 Å^3
• 极化表面积: 92.85 Å^2