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

• ChemBase编号: 441277
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C21H27N3OS/c1-17-15-22-10-8-20(17)24-12-4-11-23(13-14-24)16-19-6-5-18(26-19)7-9-21(2,3)25/h5-6,8,10,15,25H,4,11-14,16H2,1-3H3
• InChIKey: MLPMUWZLPWMTEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6494255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30817452
• LogD (pH = 7.4): 1.5174698
• Log P: 3.4575577
• 摩尔折射率: 107.0778 cm^3
• 极化性: 41.14665 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.1
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5