5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-4-(2-methoxyphenyl)-6-methyl-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase编号: 543439
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: C1(=C(NC(=O)NC1c1c(OC)cccc1)C)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: COc1ccccc1C1NC(=O)NC(=C1C(=O)N1CCc2c(C1)nc[nH]2)C
• InChI: InChI=1S/C19H21N5O3/c1-11-16(18(25)24-8-7-13-14(9-24)21-10-20-13)17(23-19(26)22-11)12-5-3-4-6-15(12)27-2/h3-6,10,17H,7-9H2,1-2H3,(H,20,21)(H2,22,23,26)
• InChIKey: VQVCGLDOZUSFJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-4-(2-methoxyphenyl)-6-methyl-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC传统名: 5-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-4-(2-methoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
• 别名: 4-(2-methoxyphenyl)-6-methyl-5-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)-3,4-dihydropyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.221688
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.125512
• LogD (pH = 7.4): -0.6109966
• Log P: -0.59433156
• 摩尔折射率: 100.3377 cm^3
• 极化性: 37.709724 Å^3
• 极化表面积: 99.35 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: 4
• 质子供体: 3
• Log P: 0.76
• LOG S: -2.53
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 3