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

• ChemBase编号: 749711
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: c1(c(nc(nc1)COc1ccccc1)O)C(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1cnc(nc1O)COc1ccccc1
• InChI: InChI=1S/C17H17N5O3S/c1-2-14-21-22-15(26-14)9-19-16(23)12-8-18-13(20-17(12)24)10-25-11-6-4-3-5-7-11/h3-8H,2,9-10H2,1H3,(H,19,23)(H,18,20,24)
• InChIKey: KLRWKZPLOXSTSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.554117
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.3312383
• LogD (pH = 7.4): 2.330949
• Log P: 2.331244
• 摩尔折射率: 97.9167 cm^3
• 极化性: 36.1441 Å^3
• 极化表面积: 110.12 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: 7
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.21
• 极化表面积: 110.12 Å^2
• 可自由旋转的化学键: 7