4-hydroxy-2-[(phenylsulfanyl)methyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)pyrimidine-5-carboxamide

• ChemBase编号: 743970
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: c1(C(=O)NC2Cc3c([nH]nc3)CC2)c(nc(nc1)CSc1ccccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)CSc1ccccc1)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C19H19N5O2S/c25-18(22-13-6-7-16-12(8-13)9-21-24-16)15-10-20-17(23-19(15)26)11-27-14-4-2-1-3-5-14/h1-5,9-10,13H,6-8,11H2,(H,21,24)(H,22,25)(H,20,23,26)
• InChIKey: NYWGEQRGUWFLIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-[(phenylsulfanyl)methyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-[(phenylsulfanyl)methyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-[(phenylthio)methyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.622576
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.112215
• LogD (pH = 7.4): 3.1120794
• Log P: 3.1123333
• 摩尔折射率: 106.6889 cm^3
• 极化性: 39.518852 Å^3
• 极化表面积: 103.79 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3
• Log P: 2.53
• LOG S: -4.14
• 极化表面积: 103.79 Å^2