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

• ChemBase编号: 418703
• 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)CC(C)C)C1)C)N(C)C
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1cc(C)nc(n1)N(C)C)C
• InChI: InChI=1S/C17H24N6/c1-11(2)6-15-18-8-13-9-23(10-14(13)20-15)16-7-12(3)19-17(21-16)22(4)5/h7-8,11H,6,9-10H2,1-5H3
• InChIKey: ULZVJAPNFAWULS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-6-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-2-amine
• IUPAC传统名: N,N,4-trimethyl-6-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-2-amine
• 别名: 4-(2-isobutyl-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): 1.7555674
• LogD (pH = 7.4): 3.039255
• Log P: 3.4597445
• 摩尔折射率: 94.1407 cm^3
• 极化性: 34.300762 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: 2.47
• LOG S: -3.59
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4