2-methyl-7-[(4-methyl-2-oxo-2H-chromen-7-yl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 580069
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c12c(=O)[nH]c(nc1CCN(Cc1cc3oc(=O)cc(c3cc1)C)CC2)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)Cc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C20H21N3O3/c1-12-9-19(24)26-18-10-14(3-4-15(12)18)11-23-7-5-16-17(6-8-23)21-13(2)22-20(16)25/h3-4,9-10H,5-8,11H2,1-2H3,(H,21,22,25)
• InChIKey: MWXGQKFILSRWSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.322398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.771686
• LogD (pH = 7.4): -0.04251193
• Log P: 0.859495
• 摩尔折射率: 100.3154 cm^3
• 极化性: 37.716328 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.68
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 2