4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-6-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 432449
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: n1c(N2Cc3c(nc(nc3)CC(C)C)C2)cc(nc1N)N1CCCC1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1nc(N)nc(c1)N1CCCC1)C
• InChI: InChI=1S/C18H25N7/c1-12(2)7-15-20-9-13-10-25(11-14(13)21-15)17-8-16(22-18(19)23-17)24-5-3-4-6-24/h8-9,12H,3-7,10-11H2,1-2H3,(H2,19,22,23)
• InChIKey: NKXHDEPKAJPHMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• 别名: 4-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-6-pyrrolidin-1-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.01432
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2562776
• LogD (pH = 7.4): 3.389611
• Log P: 3.4797523
• 摩尔折射率: 102.1041 cm^3
• 极化性: 36.632626 Å^3
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.23
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 4