4-hydroxy-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-[(phenylsulfanyl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 788427
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1(C(=O)N(CCc2cn(nc2)C)C)c(nc(nc1)CSc1ccccc1)O
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)c1cnc(nc1O)CSc1ccccc1)C
• InChI: InChI=1S/C19H21N5O2S/c1-23(9-8-14-10-21-24(2)12-14)19(26)16-11-20-17(22-18(16)25)13-27-15-6-4-3-5-7-15/h3-7,10-12H,8-9,13H2,1-2H3,(H,20,22,25)
• InChIKey: IIALOYKIZBBODK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-[(phenylsulfanyl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-[(phenylsulfanyl)methyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-[(phenylthio)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.620999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1408768
• LogD (pH = 7.4): 3.1407273
• Log P: 3.1409822
• 摩尔折射率: 119.1893 cm^3
• 极化性: 40.163357 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.83
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 7