1-[4-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 735167
• 分子式: C17H22N2OS
• 平均质量: 302.43438
• 单一同位素质量: 302.14528433
• SMILES: c1(scc(c1)CN(C(Cc1nccc(c1)C)C)C)C(=O)C
• Canonical SMILES: CN(C(Cc1nccc(c1)C)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C17H22N2OS/c1-12-5-6-18-16(7-12)8-13(2)19(4)10-15-9-17(14(3)20)21-11-15/h5-7,9,11,13H,8,10H2,1-4H3
• InChIKey: JUUQKSSCMWWZEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.913761
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9092969
• LogD (pH = 7.4): 2.655983
• Log P: 3.140453
• 摩尔折射率: 87.9863 cm^3
• 极化性: 33.842007 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: 2.43
• LOG S: -1.17
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6