N-cyclopentyl-2-(methylamino)-N-(3-phenylprop-2-yn-1-yl)pyridine-3-carboxamide

• ChemBase编号: 786545
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: C(=O)(c1c(nccc1)NC)N(C1CCCC1)CC#Cc1ccccc1
• Canonical SMILES: CNc1ncccc1C(=O)N(C1CCCC1)CC#Cc1ccccc1
• InChI: InChI=1S/C21H23N3O/c1-22-20-19(14-7-15-23-20)21(25)24(18-12-5-6-13-18)16-8-11-17-9-3-2-4-10-17/h2-4,7,9-10,14-15,18H,5-6,12-13,16H2,1H3,(H,22,23)
• InChIKey: GNJKWSNWYXDUAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-(methylamino)-N-(3-phenylprop-2-yn-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-2-(methylamino)-N-(3-phenylprop-2-yn-1-yl)pyridine-3-carboxamide
• 别名: N-cyclopentyl-2-(methylamino)-N-(3-phenylprop-2-yn-1-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 19.841646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1091523
• LogD (pH = 7.4): 4.3202643
• Log P: 4.3238206
• 摩尔折射率: 99.9379 cm^3
• 极化性: 37.74164 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.41
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6