1-(4-{[cyclopropyl(pyridin-2-ylmethyl)amino]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 537141
• 分子式: C16H18N2OS
• 平均质量: 286.39192
• 单一同位素质量: 286.11398421
• SMILES: c1(scc(c1)CN(C1CC1)Cc1ncccc1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN(C1CC1)Cc1ccccn1
• InChI: InChI=1S/C16H18N2OS/c1-12(19)16-8-13(11-20-16)9-18(15-5-6-15)10-14-4-2-3-7-17-14/h2-4,7-8,11,15H,5-6,9-10H2,1H3
• InChIKey: CRZXWOQTFYFNFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[cyclopropyl(pyridin-2-ylmethyl)amino]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[cyclopropyl(pyridin-2-ylmethyl)amino]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[cyclopropyl(pyridin-2-ylmethyl)amino]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913739
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9843466
• LogD (pH = 7.4): 2.4289978
• Log P: 2.4390085
• 摩尔折射率: 81.0381 cm^3
• 极化性: 31.42347 Å^3
• 极化表面积: 33.2 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: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -0.48
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6