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

• ChemBase编号: 583958
• 分子式: C19H15N7O2
• 平均质量: 373.3681
• 单一同位素质量: 373.12872276
• SMILES: n1c(noc1CN(C(=O)c1cnc(nc1)c1cnccc1)C)c1ncccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C19H15N7O2/c1-26(12-16-24-18(25-28-16)15-6-2-3-8-21-15)19(27)14-10-22-17(23-11-14)13-5-4-7-20-9-13/h2-11H,12H2,1H3
• InChIKey: OAHRCZDQPWZVRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 110.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.6311227
• LogD (pH = 7.4): 1.6393313
• Log P: 1.6394372
• 摩尔折射率: 122.2862 cm^3
• 极化性: 38.550053 Å^3

Provided by Chembridge

• 极化表面积: 110.79 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 8
• 质子供体: 0
• Log P: 0.17
• LOG S: -3.38