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

• ChemBase编号: 374901
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: N1(c2cc(ncn2)NC(C)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CC(Nc1ncnc(c1)N1Cc2c(C1)cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C17H24N6/c1-11(2)21-14-6-15(20-10-19-14)23-8-12-7-18-16(17(3,4)5)22-13(12)9-23/h6-7,10-11H,8-9H2,1-5H3,(H,19,20,21)
• InChIKey: BMCFVHSKHNBQKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.364595
• LogD (pH = 7.4): 3.6037152
• Log P: 3.7311258
• 摩尔折射率: 94.7752 cm^3
• 极化性: 34.37376 Å^3
• 极化表面积: 66.83 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: 1
• Log P: 2.78
• LOG S: -3.85
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 4