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

• ChemBase编号: 518427
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCCC(C)C)C(=O)NCc1ccncc1
• Canonical SMILES: CC(CCNC(=O)c1cn(cc(c1=O)C(=O)NCc1ccncc1)C1CCCC1)C
• InChI: InChI=1S/C23H30N4O3/c1-16(2)7-12-25-22(29)19-14-27(18-5-3-4-6-18)15-20(21(19)28)23(30)26-13-17-8-10-24-11-9-17/h8-11,14-16,18H,3-7,12-13H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: RQDDNIYEGCMFLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.666685
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.027489
• LogD (pH = 7.4): 2.1355524
• Log P: 2.1371734
• 摩尔折射率: 115.7886 cm^3
• 极化性: 44.266922 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -6.45
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7