2,3-dimethyl-7-(9H-purin-6-yl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 386314
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: c12c(=O)n(c(nc1CCN(c1c3c([nH]cn3)ncn1)CC2)C)C
• Canonical SMILES: Cn1c(C)nc2c(c1=O)CCN(CC2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H17N7O/c1-9-20-11-4-6-22(5-3-10(11)15(23)21(9)2)14-12-13(17-7-16-12)18-8-19-14/h7-8H,3-6H2,1-2H3,(H,16,17,18,19)
• InChIKey: NTIIQYXIMDHEHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-(9H-purin-6-yl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2,3-dimethyl-7-(9H-purin-6-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2,3-dimethyl-7-(9H-purin-6-yl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.840145
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.33484504
• LogD (pH = 7.4): -0.22853544
• Log P: -0.22373365
• 摩尔折射率: 87.1663 cm^3
• 极化性: 32.01717 Å^3
• 极化表面积: 90.37 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.02
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 1