3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

• ChemBase编号: 564185
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: n1c(noc1CN(C(=O)CCc1c(nc(nc1C)O)C)C)c1ccncc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccncc1)C)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C18H20N6O3/c1-11-14(12(2)21-18(26)20-11)4-5-16(25)24(3)10-15-22-17(23-27-15)13-6-8-19-9-7-13/h6-9H,4-5,10H2,1-3H3,(H,20,21,26)
• InChIKey: ZWUAIWIPNLPVKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• 别名: 3-(2-hydroxy-4,6-dimethyl-5-pyrimidinyl)-N-methyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3278897
• LogD (pH = 7.4): 1.328438
• Log P: 1.3284456
• 摩尔折射率: 109.1663 cm^3
• 极化性: 37.230515 Å^3
• 极化表面积: 118.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.65
• 极化表面积: 118.13 Å^2
• 可自由旋转的化学键: 6