6-methyl-4-(4-methyl-1H-imidazol-5-yl)-2-oxo-N-[2-(pyridin-2-ylsulfanyl)ethyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 348447
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: C1(=C(NC(=O)NC1c1c(nc[nH]1)C)C)C(=O)NCCSc1ncccc1
• Canonical SMILES: O=C1NC(=C(C(N1)c1[nH]cnc1C)C(=O)NCCSc1ccccn1)C
• InChI: InChI=1S/C17H20N6O2S/c1-10-13(15(23-17(25)22-10)14-11(2)20-9-21-14)16(24)19-7-8-26-12-5-3-4-6-18-12/h3-6,9,15H,7-8H2,1-2H3,(H,19,24)(H,20,21)(H2,22,23,25)
• InChIKey: GKDWROHRKFGIDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-(4-methyl-1H-imidazol-5-yl)-2-oxo-N-[2-(pyridin-2-ylsulfanyl)ethyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4-methyl-6-(5-methyl-3H-imidazol-4-yl)-2-oxo-N-[2-(pyridin-2-ylsulfanyl)ethyl]-3,6-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 6-methyl-4-(4-methyl-1H-imidazol-5-yl)-2-oxo-N-[2-(pyridin-2-ylthio)ethyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.360241
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.3236682
• LogD (pH = 7.4): -0.6366156
• Log P: -0.5990606
• 摩尔折射率: 101.2666 cm^3
• 极化性: 38.015156 Å^3
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.63
• LOG S: -2.45
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 6