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

• ChemBase编号: 623487
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: n1c(nc(cc1N1Cc2c(nc(nc2)C(C)(C)C)C1)C)N(C)C
• Canonical SMILES: Cc1cc(nc(n1)N(C)C)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C17H24N6/c1-11-7-14(21-16(19-11)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: AXNCLKPRICDCPN-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}-N,N,6-trimethylpyrimidin-2-amine
• IUPAC传统名: 4-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N,N,6-trimethylpyrimidin-2-amine
• 别名: 4-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-N,N,6-trimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1540043
• LogD (pH = 7.4): 3.4376612
• Log P: 3.85815
• 摩尔折射率: 94.0666 cm^3
• 极化性: 34.300095 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: 2.28
• LOG S: -3.43
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 3