2-methyl-4-[5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)thiophen-2-yl]but-3-yn-2-ol

• ChemBase编号: 418702
• 分子式: C16H20N2OS2
• 平均质量: 320.4728
• 单一同位素质量: 320.10170527
• SMILES: n1c(csc1C)CN(Cc1sc(C#CC(O)(C)C)cc1)C
• Canonical SMILES: CN(Cc1ccc(s1)C#CC(O)(C)C)Cc1csc(n1)C
• InChI: InChI=1S/C16H20N2OS2/c1-12-17-13(11-20-12)9-18(4)10-15-6-5-14(21-15)7-8-16(2,3)19/h5-6,11,19H,9-10H2,1-4H3
• InChIKey: QDVLHVMLGWHBEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)thiophen-2-yl]but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-[5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)thiophen-2-yl]but-3-yn-2-ol
• 别名: 2-methyl-4-[5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)-2-thienyl]but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.649409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7928576
• LogD (pH = 7.4): 2.8834138
• Log P: 2.9514117
• 摩尔折射率: 86.519 cm^3
• 极化性: 33.88939 Å^3
• 极化表面积: 36.36 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: 1
• Log P: 3.21
• LOG S: -3.27
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6