N-cyclopentyl-2-(methylamino)-N-[(3-methylthiophen-2-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 782258
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: C(=O)(c1c(nccc1)NC)N(Cc1c(ccs1)C)C1CCCC1
• Canonical SMILES: CNc1ncccc1C(=O)N(C1CCCC1)Cc1sccc1C
• InChI: InChI=1S/C18H23N3OS/c1-13-9-11-23-16(13)12-21(14-6-3-4-7-14)18(22)15-8-5-10-20-17(15)19-2/h5,8-11,14H,3-4,6-7,12H2,1-2H3,(H,19,20)
• InChIKey: YYRHYCBECXMRCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-(methylamino)-N-[(3-methylthiophen-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-2-(methylamino)-N-[(3-methylthiophen-2-yl)methyl]pyridine-3-carboxamide
• 别名: N-cyclopentyl-2-(methylamino)-N-[(3-methyl-2-thienyl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 19.851488
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0604997
• LogD (pH = 7.4): 4.2726994
• Log P: 4.2762794
• 摩尔折射率: 96.2371 cm^3
• 极化性: 35.56951 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.82
• LOG S: -4.86
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5