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

• ChemBase编号: 737071
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: n1c(noc1CN(C(=O)c1c(nc(nc1)C1CC1)C)C)c1cnccc1
• Canonical SMILES: CN(C(=O)c1cnc(nc1C)C1CC1)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H18N6O2/c1-11-14(9-20-16(21-11)12-5-6-12)18(25)24(2)10-15-22-17(23-26-15)13-4-3-7-19-8-13/h3-4,7-9,12H,5-6,10H2,1-2H3
• InChIKey: CHDRCESDHWUWQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5528063
• LogD (pH = 7.4): 1.5586021
• Log P: 1.5586766
• 摩尔折射率: 106.0191 cm^3
• 极化性: 35.664005 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: 0.66
• LOG S: -2.32
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 5