2,3-dimethyl-7-[(1R,2S)-2-propylcyclopropanecarbonyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 367529
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)[C@@H]1C[C@@H]1CCC)CC2)C)C
• Canonical SMILES: CCC[C@H]1C[C@H]1C(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C17H25N3O2/c1-4-5-12-10-14(12)17(22)20-8-6-13-15(7-9-20)18-11(2)19(3)16(13)21/h12,14H,4-10H2,1-3H3/t12-,14+/m0/s1
• InChIKey: CYUZBRHJNIDXEY-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-[(1R,2S)-2-propylcyclopropanecarbonyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2,3-dimethyl-7-[(1R,2S)-2-propylcyclopropanecarbonyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2,3-dimethyl-7-{[(1R*,2S*)-2-propylcyclopropyl]carbonyl}-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7433093
• LogD (pH = 7.4): 0.74332553
• Log P: 0.7433257
• 摩尔折射率: 86.2479 cm^3
• 极化性: 32.7651 Å^3
• 极化表面积: 52.98 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: 3
• 质子供体: 0
• Log P: 0.27
• LOG S: -2.95
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3