4-hydroxy-2-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 654955
• 分子式: C12H15N5O2S
• 平均质量: 293.3448
• 单一同位素质量: 293.09464575
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C12H15N5O2S/c1-8-15-7-9(11(19)16-8)10(18)13-4-6-20-12-14-3-5-17(12)2/h3,5,7H,4,6H2,1-2H3,(H,13,18)(H,15,16,19)
• InChIKey: KBEOKGXHCBLRML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-methyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.3419726
• LogD (pH = 7.4): 1.5209451
• Log P: 1.5240299
• 摩尔折射率: 77.9921 cm^3
• 极化性: 28.744184 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.94724
• 质子受体: 5

Provided by Chembridge

• 质子供体: 2
• Log P: 0.59
• LOG S: -1.84
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5