2,2-dimethylpropyl 2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxylate

• ChemBase编号: 789308
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)OCC(C)(C)C)CC2)C)C
• Canonical SMILES: O=C(N1CCc2c(CC1)c(=O)n(c(n2)C)C)OCC(C)(C)C
• InChI: InChI=1S/C16H25N3O3/c1-11-17-13-7-9-19(15(21)22-10-16(2,3)4)8-6-12(13)14(20)18(11)5/h6-10H2,1-5H3
• InChIKey: KVGZXKUWYPNSCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethylpropyl 2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxylate
• IUPAC传统名: 2,2-dimethylpropyl 2,3-dimethyl-4-oxo-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxylate
• 别名: 2,2-dimethylpropyl 2,3-dimethyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepine-7-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0289494
• LogD (pH = 7.4): 1.028968
• Log P: 1.0289682
• 摩尔折射率: 84.864 cm^3
• 极化性: 32.363274 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.01
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3