N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-4-hydroxy-N-methyl-2-(3-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 552208
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1c(noc1C1CCC1)CN(C(=O)c1c(nc(nc1)c1cc(ccc1)C)O)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(c(n1)O)C(=O)N(Cc1noc(n1)C1CCC1)C
• InChI: InChI=1S/C20H21N5O3/c1-12-5-3-8-14(9-12)17-21-10-15(18(26)23-17)20(27)25(2)11-16-22-19(28-24-16)13-6-4-7-13/h3,5,8-10,13H,4,6-7,11H2,1-2H3,(H,21,23,26)
• InChIKey: GKUNLMHJMOLSFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.779108
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.5086827
• LogD (pH = 7.4): 4.50851
• Log P: 4.5086865
• 摩尔折射率: 115.5211 cm^3
• 极化性: 38.997944 Å^3
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.35
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 5