6-methyl-2-(4-methylphenoxymethyl)-4-oxo-1-(pyridin-2-ylmethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 581528
• 分子式: C28H31N5O3
• 平均质量: 485.57744
• 单一同位素质量: 485.24268988
• SMILES: c1(c(c(=O)cc(n1Cc1ncccc1)C)C(=O)NCc1c(n(nc1C)C)C)COc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCc1n(Cc2ccccn2)c(C)cc(=O)c1C(=O)NCc1c(C)nn(c1C)C
• InChI: InChI=1S/C28H31N5O3/c1-18-9-11-23(12-10-18)36-17-25-27(28(35)30-15-24-20(3)31-32(5)21(24)4)26(34)14-19(2)33(25)16-22-8-6-7-13-29-22/h6-14H,15-17H2,1-5H3,(H,30,35)
• InChIKey: STCCZYUCSMIDQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(4-methylphenoxymethyl)-4-oxo-1-(pyridin-2-ylmethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-methyl-2-(4-methylphenoxymethyl)-4-oxo-1-(pyridin-2-ylmethyl)-N-[(trimethylpyrazol-4-yl)methyl]pyridine-3-carboxamide
• 别名: 6-methyl-2-[(4-methylphenoxy)methyl]-4-oxo-1-(2-pyridinylmethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.001366
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9176762
• LogD (pH = 7.4): 2.9368722
• Log P: 2.9371219
• 摩尔折射率: 153.378 cm^3
• 极化性: 52.768906 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -7.2
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 8