N3-cyclopentyl-N5-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 862787
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)NC1CCCC1)C(C)C)C
• InChI: InChI=1S/C19H29N3O3/c1-12(2)9-20-18(24)15-10-22(13(3)4)11-16(17(15)23)19(25)21-14-7-5-6-8-14/h10-14H,5-9H2,1-4H3,(H,20,24)(H,21,25)
• InChIKey: PHSRVZINQONONW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclopentyl-N5-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclopentyl-1-isopropyl-N5-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-cyclopentyl-N'-isobutyl-1-isopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.142168
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.03714
• LogD (pH = 7.4): 2.0371406
• Log P: 2.0371406
• 摩尔折射率: 97.8223 cm^3
• 极化性: 37.42119 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.09
• LOG S: -5.66
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 4