3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[3-(methylamino)propyl]propanamide

• ChemBase编号: 587953
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCCCNC
• Canonical SMILES: CNCCCNC(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C13H21N3O2/c1-11-5-3-6-13(18)16(11)10-7-12(17)15-9-4-8-14-2/h3,5-6,14H,4,7-10H2,1-2H3,(H,15,17)
• InChIKey: KCJWMCRLSIDEKV-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-[3-(methylamino)propyl]propanamide
• IUPAC传统名: 3-(2-methyl-6-oxopyridin-1-yl)-N-[3-(methylamino)propyl]propanamide
• 别名: N-[3-(methylamino)propyl]-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 16.011717
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.9594321
• LogD (pH = 7.4): -3.4467344
• Log P: -0.7301035
• 摩尔折射率: 73.8538 cm^3
• 极化性: 27.408756 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: -0.68
• LOG S: -1.76
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 7