1-cyclopentyl-N3-{imidazo[1,2-a]pyridin-2-ylmethyl}-N5-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 765245
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCCC(C)C)C(=O)NCc1nc2n(c1)cccc2
• Canonical SMILES: CC(CCNC(=O)c1cn(cc(c1=O)C(=O)NCc1nc2n(c1)cccc2)C1CCCC1)C
• InChI: InChI=1S/C25H31N5O3/c1-17(2)10-11-26-24(32)20-15-30(19-7-3-4-8-19)16-21(23(20)31)25(33)27-13-18-14-29-12-6-5-9-22(29)28-18/h5-6,9,12,14-17,19H,3-4,7-8,10-11,13H2,1-2H3,(H,26,32)(H,27,33)
• InChIKey: PVUGYHCMEGRCMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N3-{imidazo[1,2-a]pyridin-2-ylmethyl}-N5-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclopentyl-N3-{imidazo[1,2-a]pyridin-2-ylmethyl}-N5-(3-methylbutyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-cyclopentyl-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-N'-(3-methylbutyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.402816
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6868981
• LogD (pH = 7.4): 2.2085252
• Log P: 2.2226212
• 摩尔折射率: 127.3017 cm^3
• 极化性: 48.12743 Å^3
• 极化表面积: 95.81 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: 5
• 质子供体: 2
• Log P: 1.81
• LOG S: -7.29
• 极化表面积: 97.5 Å^2
• 可自由旋转的化学键: 7