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

• ChemBase编号: 373892
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: c1(N2Cc3c(nc(nc3)C(C)(C)C)C2)nc(NC(C)C)ccn1
• Canonical SMILES: CC(Nc1ccnc(n1)N1Cc2c(C1)cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C17H24N6/c1-11(2)20-14-6-7-18-16(22-14)23-9-12-8-19-15(17(3,4)5)21-13(12)10-23/h6-8,11H,9-10H2,1-5H3,(H,18,20,22)
• InChIKey: SCZOAKYJAAAIIP-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-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: 2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-isopropylpyrimidin-4-amine
• 别名: 2-(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): 2.6570983
• LogD (pH = 7.4): 3.6570158
• Log P: 3.7719095
• 摩尔折射率: 94.4077 cm^3
• 极化性: 34.378017 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: 3.17
• LOG S: -4.19
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 4