4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

• ChemBase编号: 574570
• 分子式: C19H28N8
• 平均质量: 368.47922
• 单一同位素质量: 368.24369294
• SMILES: n1c(N2Cc3c(nc(nc3)C(C)(C)C)C2)cc(nc1N)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(N)nc(c1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C19H28N8/c1-19(2,3)17-21-10-13-11-27(12-14(13)22-17)16-9-15(23-18(20)24-16)26-7-5-25(4)6-8-26/h9-10H,5-8,11-12H2,1-4H3,(H2,20,23,24)
• InChIKey: WWXPWYMPKBFMDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• 别名: 4-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.010595
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.51638263
• LogD (pH = 7.4): 2.9870846
• Log P: 3.3304262
• 摩尔折射率: 110.5391 cm^3
• 极化性: 39.999424 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -1.75
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 3