4-hydroxy-N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-2-[(phenylsulfanyl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 491771
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1(c(nc(nc1)CSc1ccccc1)O)C(=O)NCCCn1ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)CCCNC(=O)c1cnc(nc1O)CSc1ccccc1
• InChI: InChI=1S/C19H21N5O2S/c1-14-10-22-24(12-14)9-5-8-20-18(25)16-11-21-17(23-19(16)26)13-27-15-6-3-2-4-7-15/h2-4,6-7,10-12H,5,8-9,13H2,1H3,(H,20,25)(H,21,23,26)
• InChIKey: GTQNBBWJHHAUHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-2-[(phenylsulfanyl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[3-(4-methylpyrazol-1-yl)propyl]-2-[(phenylsulfanyl)methyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-2-[(phenylthio)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.623557
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2727172
• LogD (pH = 7.4): 3.2725914
• Log P: 3.2728448
• 摩尔折射率: 118.9206 cm^3
• 极化性: 40.16803 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.54
• LOG S: -4.17
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 8