N-{[2-(dimethylamino)pyridin-3-yl]methyl}-4-(thiophen-2-yl)butanamide

• ChemBase编号: 485323
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: c1(c(CNC(=O)CCCc2sccc2)cccn1)N(C)C
• Canonical SMILES: O=C(NCc1cccnc1N(C)C)CCCc1cccs1
• InChI: InChI=1S/C16H21N3OS/c1-19(2)16-13(6-4-10-17-16)12-18-15(20)9-3-7-14-8-5-11-21-14/h4-6,8,10-11H,3,7,9,12H2,1-2H3,(H,18,20)
• InChIKey: YRZNFPAYQBHAFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-4-(thiophen-2-yl)butanamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-4-(thiophen-2-yl)butanamide
• 别名: N-{[2-(dimethylamino)-3-pyridinyl]methyl}-4-(2-thienyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.443949
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.293094
• LogD (pH = 7.4): 3.010572
• Log P: 3.0390484
• 摩尔折射率: 87.5282 cm^3
• 极化性: 32.908764 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.29
• LOG S: -4.27
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6