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

• ChemBase编号: 509953
• 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)CCC(C)C)C(=O)NCc1cnccc1)C(=O)NC1CCCC1
• Canonical SMILES: CC(CCn1cc(C(=O)NCc2cccnc2)c(=O)c(c1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C23H30N4O3/c1-16(2)9-11-27-14-19(22(29)25-13-17-6-5-10-24-12-17)21(28)20(15-27)23(30)26-18-7-3-4-8-18/h5-6,10,12,14-16,18H,3-4,7-9,11,13H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: VLVSGEPWXVIAOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.760652
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0646446
• LogD (pH = 7.4): 2.1361597
• Log P: 2.1371734
• 摩尔折射率: 115.7886 cm^3
• 极化性: 44.267174 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: -6.34
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7