7-[(5-hydroxy-2-methoxyphenyl)methyl]-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 829531
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c12c(=O)n(c(nc1CCN(Cc1c(ccc(c1)O)OC)CC2)C)C
• Canonical SMILES: COc1ccc(cc1CN1CCc2c(CC1)c(=O)n(c(n2)C)C)O
• InChI: InChI=1S/C18H23N3O3/c1-12-19-16-7-9-21(8-6-15(16)18(23)20(12)2)11-13-10-14(22)4-5-17(13)24-3/h4-5,10,22H,6-9,11H2,1-3H3
• InChIKey: YHQCXKFFUJUGBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(5-hydroxy-2-methoxyphenyl)methyl]-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[(5-hydroxy-2-methoxyphenyl)methyl]-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-(5-hydroxy-2-methoxybenzyl)-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.839797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6017737
• LogD (pH = 7.4): 0.15504317
• Log P: 0.7247743
• 摩尔折射率: 93.8836 cm^3
• 极化性: 35.470802 Å^3
• 极化表面积: 65.37 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: 0.95
• LOG S: -1.84
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3