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

• ChemBase编号: 562545
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c(=O)n(c(nc1CCN(Cc1n(c3ccc(cc3)OC)ccn1)CC2)C)C
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C21H25N5O2/c1-15-23-19-9-12-25(11-8-18(19)21(27)24(15)2)14-20-22-10-13-26(20)16-4-6-17(28-3)7-5-16/h4-7,10,13H,8-9,11-12,14H2,1-3H3
• InChIKey: AYDPCCIABCDBCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8969111
• LogD (pH = 7.4): 0.65686727
• Log P: 0.96361154
• 摩尔折射率: 119.1781 cm^3
• 极化性: 41.946186 Å^3
• 极化表面积: 62.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.3
• LOG S: -3.08
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 4