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

• ChemBase编号: 692498
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c12c(=O)[nH]c(nc1CCN(Cc1nc(oc1)c1ccccc1)CC2)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N4O2/c1-13-20-17-8-10-23(9-7-16(17)18(24)21-13)11-15-12-25-19(22-15)14-5-3-2-4-6-14/h2-6,12H,7-11H2,1H3,(H,20,21,24)
• InChIKey: VGRYGBSSPOBIKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-methyl-7-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-methyl-7-[(2-phenyl-1,3-oxazol-4-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: 9.246512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1393183
• LogD (pH = 7.4): 0.5790634
• Log P: 0.9123835
• 摩尔折射率: 105.8316 cm^3
• 极化性: 36.75922 Å^3
• 极化表面积: 70.73 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: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.45
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3