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

• ChemBase编号: 324417
• 分子式: C15H14N6O2
• 平均质量: 310.31066
• 单一同位素质量: 310.11782372
• SMILES: n1c(noc1C)CN(C(=O)c1cnc(nc1)c1ccncc1)C
• Canonical SMILES: Cc1onc(n1)CN(C(=O)c1cnc(nc1)c1ccncc1)C
• InChI: InChI=1S/C15H14N6O2/c1-10-19-13(20-23-10)9-21(2)15(22)12-7-17-14(18-8-12)11-3-5-16-6-4-11/h3-8H,9H2,1-2H3
• InChIKey: YWQVCVCWDYDOAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6408082
• LogD (pH = 7.4): 0.6427271
• Log P: 0.64275163
• 摩尔折射率: 94.0284 cm^3
• 极化性: 30.950542 Å^3
• 极化表面积: 97.9 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: 7
• 质子供体: 0
• Log P: -1.04
• LOG S: -1.89
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 4