3-{5-[({[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}amino)methyl]thiophen-3-yl}prop-2-yn-1-ol

• ChemBase编号: 339321
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(N2CCN(CCC2)C)c(CNCc2scc(C#CCO)c2)cccn1
• Canonical SMILES: OCC#Cc1csc(c1)CNCc1cccnc1N1CCCN(CC1)C
• InChI: InChI=1S/C20H26N4OS/c1-23-8-4-9-24(11-10-23)20-18(6-2-7-22-20)14-21-15-19-13-17(16-26-19)5-3-12-25/h2,6-7,13,16,21,25H,4,8-12,14-15H2,1H3
• InChIKey: QDQOVNZDXDRTHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0915
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9049428
• LogD (pH = 7.4): 0.57351255
• Log P: 2.2673516
• 摩尔折射率: 106.757 cm^3
• 极化性: 40.898277 Å^3
• 极化表面积: 51.63 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: 4
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.19
• 极化表面积: 51.63 Å^2
• 可自由旋转的化学键: 7