1-(2-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)piperidin-2-one

• ChemBase编号: 610684
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)CN1C(=O)CCCC1)CC2)C)C
• Canonical SMILES: O=C(N1CCc2c(CC1)c(=O)n(c(n2)C)C)CN1CCCCC1=O
• InChI: InChI=1S/C17H24N4O3/c1-12-18-14-7-10-20(9-6-13(14)17(24)19(12)2)16(23)11-21-8-4-3-5-15(21)22/h3-11H2,1-2H3
• InChIKey: UAAYZAXEXOTFNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)piperidin-2-one
• IUPAC传统名: 1-(2-{2,3-dimethyl-4-oxo-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)piperidin-2-one
• 别名: 2,3-dimethyl-7-[(2-oxopiperidin-1-yl)acetyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 19.47214
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4226736
• LogD (pH = 7.4): -1.4226626
• Log P: -1.4226625
• 摩尔折射率: 90.2946 cm^3
• 极化性: 34.018707 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.66
• LOG S: -2.37
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2