N,5,6-trimethyl-2-oxo-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 404901
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1c(CN2CCCC2)cccc1)C
• Canonical SMILES: CN(C(=O)c1cc(C)c([nH]c1=O)C)Cc1ccccc1CN1CCCC1
• InChI: InChI=1S/C21H27N3O2/c1-15-12-19(20(25)22-16(15)2)21(26)23(3)13-17-8-4-5-9-18(17)14-24-10-6-7-11-24/h4-5,8-9,12H,6-7,10-11,13-14H2,1-3H3,(H,22,25)
• InChIKey: XBFXPWVFMAQFIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5,6-trimethyl-2-oxo-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N,5,6-trimethyl-2-oxo-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1H-pyridine-3-carboxamide
• 别名: N,5,6-trimethyl-2-oxo-N-[2-(1-pyrrolidinylmethyl)benzyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.007263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4552174
• LogD (pH = 7.4): 0.12271647
• Log P: 1.6808925
• 摩尔折射率: 106.5326 cm^3
• 极化性: 39.949635 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.0
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5