4-hydroxy-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 650179
• 分子式: C16H15N5O2S
• 平均质量: 341.3876
• 单一同位素质量: 341.09464575
• SMILES: c1(C(=O)N(Cc2c(nns2)C)C)c(nc(nc1)c1ccccc1)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)c1ccccc1)Cc1snnc1C
• InChI: InChI=1S/C16H15N5O2S/c1-10-13(24-20-19-10)9-21(2)16(23)12-8-17-14(18-15(12)22)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H,17,18,22)
• InChIKey: BMXZOTHTFAINMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-phenylpyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.781567
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0642104
• LogD (pH = 7.4): 3.0640395
• Log P: 3.064215
• 摩尔折射率: 102.5858 cm^3
• 极化性: 34.263382 Å^3
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.83
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 4