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

• ChemBase编号: 615501
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: C(=O)(c1cnc(nc1)c1cnccc1)N(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)c1cnc(nc1)c1cccnc1)C
• InChI: InChI=1S/C17H17N5O2/c1-3-14-7-15(24-21-14)11-22(2)17(23)13-9-19-16(20-10-13)12-5-4-6-18-8-12/h4-10H,3,11H2,1-2H3
• InChIKey: JONCVEJZIMQZKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3191969
• LogD (pH = 7.4): 1.327409
• Log P: 1.3275149
• 摩尔折射率: 99.9988 cm^3
• 极化性: 33.632153 Å^3
• 极化表面积: 85.01 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: 6
• 质子供体: 0
• Log P: 0.09
• LOG S: -2.94
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5