2,3-dimethyl-7-[3-(2-methyl-1H-imidazol-1-yl)butanoyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 665105
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)CC(n1c(ncc1)C)C)CC2)C)C
• Canonical SMILES: O=C(N1CCc2c(CC1)c(=O)n(c(n2)C)C)CC(n1ccnc1C)C
• InChI: InChI=1S/C18H25N5O2/c1-12(23-10-7-19-13(23)2)11-17(24)22-8-5-15-16(6-9-22)20-14(3)21(4)18(15)25/h7,10,12H,5-6,8-9,11H2,1-4H3
• InChIKey: YHJOPUBJSLZQNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-[3-(2-methyl-1H-imidazol-1-yl)butanoyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2,3-dimethyl-7-[3-(2-methylimidazol-1-yl)butanoyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2,3-dimethyl-7-[3-(2-methyl-1H-imidazol-1-yl)butanoyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6653473
• LogD (pH = 7.4): -0.8901032
• Log P: -0.65619355
• 摩尔折射率: 96.0074 cm^3
• 极化性: 36.15576 Å^3
• 极化表面积: 70.8 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: -0.72
• LOG S: -2.4
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 3