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

• ChemBase编号: 573868
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: n1c(noc1C1CCC1)CN(C(=O)c1c(nc(nc1)c1ncccc1)O)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)c1ccccn1)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C18H18N6O3/c1-24(10-14-21-17(27-23-14)11-5-4-6-11)18(26)12-9-20-15(22-16(12)25)13-7-2-3-8-19-13/h2-3,7-9,11H,4-6,10H2,1H3,(H,20,22,25)
• InChIKey: PZXBACSFJBXFBU-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-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-4-hydroxy-N-methyl-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-4-hydroxy-N-methyl-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.609379
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.16219
• LogD (pH = 7.4): 3.1619647
• Log P: 3.1622255
• 摩尔折射率: 107.951 cm^3
• 极化性: 36.385162 Å^3
• 极化表面积: 118.13 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: 8
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.25
• 极化表面积: 118.13 Å^2
• 可自由旋转的化学键: 5