7-methyl-4-(pyridin-4-yl)-6-(1H-1,2,4-triazole-5-carbonyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine

• ChemBase编号: 508766
• 分子式: C15H14N8O
• 平均质量: 322.32466
• 单一同位素质量: 322.12905711
• SMILES: N1(C(=O)c2ncn[nH]2)Cc2c(C1C)nc(nc2c1ccncc1)N
• Canonical SMILES: Nc1nc2C(C)N(Cc2c(n1)c1ccncc1)C(=O)c1ncn[nH]1
• InChI: InChI=1S/C15H14N8O/c1-8-11-10(6-23(8)14(24)13-18-7-19-22-13)12(21-15(16)20-11)9-2-4-17-5-3-9/h2-5,7-8H,6H2,1H3,(H2,16,20,21)(H,18,19,22)
• InChIKey: XASJEZHSBUWAIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-(pyridin-4-yl)-6-(1H-1,2,4-triazole-5-carbonyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• IUPAC传统名: 7-methyl-4-(pyridin-4-yl)-6-(2H-1,2,4-triazole-3-carbonyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• 别名: 7-methyl-4-pyridin-4-yl-6-(1H-1,2,4-triazol-5-ylcarbonyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• 极化表面积: 126.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 6.152933
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.036526605
• LogD (pH = 7.4): -0.983086
• Log P: 0.134137
• 摩尔折射率: 88.3254 cm^3
• 极化性: 32.90905 Å^3

Provided by Chembridge

• 极化表面积: 126.57 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 6
• 质子供体: 2
• Log P: -0.49
• LOG S: -2.44