N3-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-N5-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 715062
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCC(C)C)C(=O)NCc1ccncc1
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2ccncc2)c(=O)c(c1)C(=O)NCCC(C)C)C
• InChI: InChI=1S/C22H30N4O3/c1-15(2)5-10-24-21(28)18-13-26(12-16(3)4)14-19(20(18)27)22(29)25-11-17-6-8-23-9-7-17/h6-9,13-16H,5,10-12H2,1-4H3,(H,24,28)(H,25,29)
• InChIKey: OTFIEGFTNLBUGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-N5-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-N5-(pyridin-4-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: 1-isobutyl-N-(3-methylbutyl)-4-oxo-N'-(4-pyridinylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.69917
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9170903
• LogD (pH = 7.4): 2.0251536
• Log P: 2.0267746
• 摩尔折射率: 113.1196 cm^3
• 极化性: 43.152462 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -5.79
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7