3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[2-(pyridin-3-ylformamido)ethyl]propanamide

• ChemBase编号: 577080
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C17H20N4O3/c1-13-4-2-6-16(23)21(13)11-7-15(22)19-9-10-20-17(24)14-5-3-8-18-12-14/h2-6,8,12H,7,9-11H2,1H3,(H,19,22)(H,20,24)
• InChIKey: VAQOBMCCNQIWDU-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-[2-(pyridin-3-ylformamido)ethyl]propanamide
• IUPAC传统名: 3-(2-methyl-6-oxopyridin-1-yl)-N-[2-(pyridin-3-ylformamido)ethyl]propanamide
• 别名: N-(2-{[3-(6-methyl-2-oxopyridin-1(2H)-yl)propanoyl]amino}ethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.813608
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.77239645
• LogD (pH = 7.4): -0.76735985
• Log P: -0.767295
• 摩尔折射率: 92.1712 cm^3
• 极化性: 33.759724 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.5
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7