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

• ChemBase编号: 691682
• 分子式: C20H16N6O2
• 平均质量: 372.38004
• 单一同位素质量: 372.13347378
• SMILES: n1c(cc(o1)CN(C(=O)c1cnc(nc1)c1cnccc1)C)c1cnccc1
• Canonical SMILES: CN(C(=O)c1cnc(nc1)c1cccnc1)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C20H16N6O2/c1-26(13-17-8-18(25-28-17)14-4-2-6-21-9-14)20(27)16-11-23-19(24-12-16)15-5-3-7-22-10-15/h2-12H,13H2,1H3
• InChIKey: VJMBVCXOAVOPMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2636714
• LogD (pH = 7.4): 1.2878039
• Log P: 1.2881175
• 摩尔折射率: 113.3877 cm^3
• 极化性: 40.07165 Å^3
• 极化表面积: 97.9 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: 0
• Log P: -0.59
• LOG S: -2.72
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 5