2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N,N,5-trimethylpyrimidin-4-amine

• ChemBase编号: 521720
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: n1c(N2Cc3c(nc(nc3)C(C)(C)C)C2)ncc(c1N(C)C)C
• Canonical SMILES: CN(c1nc(ncc1C)N1Cc2c(C1)cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C17H24N6/c1-11-7-19-16(21-14(11)22(5)6)23-9-12-8-18-15(17(2,3)4)20-13(12)10-23/h7-8H,9-10H2,1-6H3
• InChIKey: AORPLUIUWDWSHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1746356
• LogD (pH = 7.4): 4.0895
• Log P: 4.157229
• 摩尔折射率: 94.5163 cm^3
• 极化性: 34.301247 Å^3
• 极化表面积: 58.04 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: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.86
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 3