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

• ChemBase编号: 328934
• 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)nccc1N(CC)C
• Canonical SMILES: CCN(c1ccnc(n1)N1Cc2c(C1)cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C17H24N6/c1-6-22(5)14-7-8-18-16(21-14)23-10-12-9-19-15(17(2,3)4)20-13(12)11-23/h7-9H,6,10-11H2,1-5H3
• InChIKey: GQHUEDZVXMWDNL-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-ethyl-N-methylpyrimidin-4-amine
• IUPAC传统名: 2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-ethyl-N-methylpyrimidin-4-amine
• 别名: 2-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-ethyl-N-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9229164
• LogD (pH = 7.4): 3.9063406
• Log P: 4.0072064
• 摩尔折射率: 94.2237 cm^3
• 极化性: 34.377655 Å^3
• 极化表面积: 58.04 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: 0
• Log P: 2.86
• LOG S: -3.92
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4