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

• ChemBase编号: 550396
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)c1ncc(nc1)O)CC2)C)C
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C15H17N5O3/c1-9-18-11-4-6-20(5-3-10(11)14(22)19(9)2)15(23)12-7-17-13(21)8-16-12/h7-8H,3-6H2,1-2H3,(H,17,21)
• InChIKey: QSFQLOHSOUXBEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.695628
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.117084
• LogD (pH = 7.4): -1.1192157
• Log P: -1.1170548
• 摩尔折射率: 83.3772 cm^3
• 极化性: 30.735441 Å^3
• 极化表面积: 98.99 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: 6
• 质子供体: 1
• Log P: -1.26
• LOG S: -1.73
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 1