ethyl 2-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}acetate

• ChemBase编号: 401757
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: c12c(=O)n(c(nc1CCN(CC(=O)OCC)CC2)C)C
• Canonical SMILES: CCOC(=O)CN1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C14H21N3O3/c1-4-20-13(18)9-17-7-5-11-12(6-8-17)15-10(2)16(3)14(11)19/h4-9H2,1-3H3
• InChIKey: LYPAEBSDZBRQLI-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3180238
• LogD (pH = 7.4): -0.49169296
• Log P: -0.45883596
• 摩尔折射率: 76.4292 cm^3
• 极化性: 29.07345 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.39
• LOG S: -1.57
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4