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

• ChemBase编号: 774653
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: C(=O)(N(C(c1nocc1)C)C)c1cnc(nc1)c1ccncc1
• Canonical SMILES: CN(C(=O)c1cnc(nc1)c1ccncc1)C(c1nocc1)C
• InChI: InChI=1S/C16H15N5O2/c1-11(14-5-8-23-20-14)21(2)16(22)13-9-18-15(19-10-13)12-3-6-17-7-4-12/h3-11H,1-2H3
• InChIKey: STOQFJKNQXBZQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2838533
• LogD (pH = 7.4): 1.2857715
• Log P: 1.2857959
• 摩尔折射率: 94.8746 cm^3
• 极化性: 31.87223 Å^3
• 极化表面积: 85.01 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: 0
• Log P: -0.74
• LOG S: -2.13
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4