2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}acetamide

• ChemBase编号: 437263
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: c1(Sc2c(NC(=O)Cc3c(nc(nc3C)N)C)cccc2)c([nH]nc1C)C
• Canonical SMILES: O=C(Cc1c(C)nc(nc1C)N)Nc1ccccc1Sc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H22N6OS/c1-10-14(11(2)22-19(20)21-10)9-17(26)23-15-7-5-6-8-16(15)27-18-12(3)24-25-13(18)4/h5-8H,9H2,1-4H3,(H,23,26)(H,24,25)(H2,20,21,22)
• InChIKey: MEAOTKUJZLWADY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}acetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}acetamide
• 别名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.8208
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8858362
• LogD (pH = 7.4): 2.0555859
• Log P: 2.058251
• 摩尔折射率: 112.2493 cm^3
• 极化性: 40.654896 Å^3
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.08
• LOG S: -3.76
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 5