ethyl 2-[2-(dimethylamino)-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]acetate

• ChemBase编号: 827198
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: c1([nH]c(=O)c2c(n1)CCN(CC(=O)OCC)CC2)N(C)C
• Canonical SMILES: CCOC(=O)CN1CCc2c(CC1)c(=O)[nH]c(n2)N(C)C
• InChI: InChI=1S/C14H22N4O3/c1-4-21-12(19)9-18-7-5-10-11(6-8-18)15-14(17(2)3)16-13(10)20/h4-9H2,1-3H3,(H,15,16,20)
• InChIKey: SKCOXTROSIYSIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.016859
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3640076
• LogD (pH = 7.4): -0.4652826
• Log P: -0.4193054
• 摩尔折射率: 80.4006 cm^3
• 极化性: 30.225565 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.5
• LOG S: -1.77
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5