2-(cyclopentylmethyl)-N-[3-(1H-imidazol-1-yl)propyl]-6-methyl-4-oxo-1-(pyridin-3-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 755383
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c1(c(n(c(cc1=O)C)Cc1cnccc1)CC1CCCC1)C(=O)NCCCn1cncc1
• Canonical SMILES: O=C(c1c(=O)cc(n(c1CC1CCCC1)Cc1cccnc1)C)NCCCn1cncc1
• InChI: InChI=1S/C25H31N5O2/c1-19-14-23(31)24(25(32)28-10-5-12-29-13-11-27-18-29)22(15-20-6-2-3-7-20)30(19)17-21-8-4-9-26-16-21/h4,8-9,11,13-14,16,18,20H,2-3,5-7,10,12,15,17H2,1H3,(H,28,32)
• InChIKey: YOWORFKBXBEMKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.153636
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6773878
• LogD (pH = 7.4): 2.1493645
• Log P: 2.2181306
• 摩尔折射率: 127.6775 cm^3
• 极化性: 47.618103 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -5.52
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 9