3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}propanamide

• ChemBase编号: 787484
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCc1snnc1C(C)C
• InChI: InChI=1S/C15H20N4O2S/c1-10(2)15-12(22-18-17-15)9-16-13(20)7-8-19-11(3)5-4-6-14(19)21/h4-6,10H,7-9H2,1-3H3,(H,16,20)
• InChIKey: MRKFGTIGSYICRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}propanamide
• IUPAC传统名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.85181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3948818
• LogD (pH = 7.4): 1.3948826
• Log P: 1.3948827
• 摩尔折射率: 88.7516 cm^3
• 极化性: 32.370796 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.51
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 6