5-{[7-(2-methoxyphenyl)-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 745341
• 分子式: C19H19N5O4
• 平均质量: 381.38526
• 单一同位素质量: 381.14370411
• SMILES: c12c([nH]c(n1)Cc1c(=O)[nH]c(=O)[nH]c1)CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H19N5O4/c1-28-14-5-3-2-4-12(14)10-6-13-16(18(26)20-8-10)23-15(22-13)7-11-9-21-19(27)24-17(11)25/h2-5,9-10H,6-8H2,1H3,(H,20,26)(H,22,23)(H2,21,24,25,27)
• InChIKey: NTTIVOKVSUSTPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[7-(2-methoxyphenyl)-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{[7-(2-methoxyphenyl)-4-oxo-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[7-(2-methoxyphenyl)-4-oxo-1,4,5,6,7,8-hexahydroimidazo[4,5-c]azepin-2-yl]methyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.828909
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.091449976
• LogD (pH = 7.4): -0.09854602
• Log P: -0.08440432
• 摩尔折射率: 99.9776 cm^3
• 极化性: 37.555386 Å^3
• 极化表面积: 125.21 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: 4
• Log P: -0.51
• LOG S: -2.85
• 极化表面积: 132.73 Å^2
• 可自由旋转的化学键: 4