2-(cyclopropylamino)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 466976
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: N(C(=O)CNC1CC1)(Cc1sc(cc1)C)Cc1ccncc1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)CNC1CC1)Cc1ccncc1
• InChI: InChI=1S/C17H21N3OS/c1-13-2-5-16(22-13)12-20(11-14-6-8-18-9-7-14)17(21)10-19-15-3-4-15/h2,5-9,15,19H,3-4,10-12H2,1H3
• InChIKey: YEUNWNAGJOXVPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylamino)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(cyclopropylamino)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)acetamide
• 别名: N~2~-cyclopropyl-N~1~-[(5-methyl-2-thienyl)methyl]-N~1~-(pyridin-4-ylmethyl)glycinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7784421
• LogD (pH = 7.4): 0.9799732
• Log P: 2.181095
• 摩尔折射率: 88.6193 cm^3
• 极化性: 34.326702 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: 3
• 质子供体: 1
• Log P: 0.96
• LOG S: -1.02
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7