2-(cyclopentylmethyl)-N-cyclopropyl-6-methyl-4-oxo-1-(pyridin-3-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 347577
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(c(n(c(cc1=O)C)Cc1cnccc1)CC1CCCC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1c(=O)cc(n(c1CC1CCCC1)Cc1cccnc1)C)NC1CC1
• InChI: InChI=1S/C22H27N3O2/c1-15-11-20(26)21(22(27)24-18-8-9-18)19(12-16-5-2-3-6-16)25(15)14-17-7-4-10-23-13-17/h4,7,10-11,13,16,18H,2-3,5-6,8-9,12,14H2,1H3,(H,24,27)
• InChIKey: QEGHALRPGDLVFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-N-cyclopropyl-6-methyl-4-oxo-1-(pyridin-3-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-(cyclopentylmethyl)-N-cyclopropyl-6-methyl-4-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxamide
• 别名: 2-(cyclopentylmethyl)-N-cyclopropyl-6-methyl-4-oxo-1-(3-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.112177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.708902
• LogD (pH = 7.4): 2.7167077
• Log P: 2.7168083
• 摩尔折射率: 108.0828 cm^3
• 极化性: 40.479744 Å^3

Provided by Chembridge

• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -4.25