3-[5-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)thiophen-3-yl]prop-2-yn-1-ol

• ChemBase编号: 462549
• 分子式: C18H22N2OS
• 平均质量: 314.44508
• 单一同位素质量: 314.14528433
• SMILES: c1(scc(C#CCO)c1)CN(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: CN(C(Cc1cc(C)ccn1)C)Cc1cc(cs1)C#CCO
• InChI: InChI=1S/C18H22N2OS/c1-14-6-7-19-17(9-14)10-15(2)20(3)12-18-11-16(13-22-18)5-4-8-21/h6-7,9,11,13,15,21H,8,10,12H2,1-3H3
• InChIKey: AQZFUCVNSDBURH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)thiophen-3-yl]prop-2-yn-1-ol
• IUPAC传统名: 3-[5-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)thiophen-3-yl]prop-2-yn-1-ol
• 别名: 3-[5-({methyl[1-methyl-2-(4-methylpyridin-2-yl)ethyl]amino}methyl)-3-thienyl]prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091498
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.042868067
• LogD (pH = 7.4): 1.6691034
• Log P: 3.2893
• 摩尔折射率: 90.0313 cm^3
• 极化性: 35.126286 Å^3
• 极化表面积: 36.36 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: 1.84
• LOG S: -0.76
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 7