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

• ChemBase编号: 689454
• 分子式: C18H19N5O3S
• 平均质量: 385.44016
• 单一同位素质量: 385.12086049
• SMILES: c1(c(nc(nc1)CSc1ccccc1)O)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1cnc(nc1O)CSc1ccccc1
• InChI: InChI=1S/C18H19N5O3S/c1-26-10-13-7-12(22-23-13)8-20-17(24)15-9-19-16(21-18(15)25)11-27-14-5-3-2-4-6-14/h2-7,9H,8,10-11H2,1H3,(H,20,24)(H,22,23)(H,19,21,25)
• InChIKey: BSOXSWMSZSXGQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.582599
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.4422524
• LogD (pH = 7.4): 2.4420176
• Log P: 2.4422944
• 摩尔折射率: 105.244 cm^3
• 极化性: 39.11689 Å^3
• 极化表面积: 113.02 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: 6
• 质子供体: 3
• Log P: 1.53
• LOG S: -3.32
• 极化表面积: 113.02 Å^2
• 可自由旋转的化学键: 8