N-[(3-propyl-1,2-oxazol-5-yl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 828234
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(nc1)c1ccncc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C17H17N5O2/c1-2-3-14-8-15(24-22-14)11-21-17(23)13-9-19-16(20-10-13)12-4-6-18-7-5-12/h4-10H,2-3,11H2,1H3,(H,21,23)
• InChIKey: ZBSIQVVKFWFALB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-propyl-1,2-oxazol-5-yl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(3-propyl-1,2-oxazol-5-yl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[(3-propyl-5-isoxazolyl)methyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.817665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5102116
• LogD (pH = 7.4): 1.5121411
• Log P: 1.5121672
• 摩尔折射率: 99.7031 cm^3
• 极化性: 33.630627 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.56
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 6