dimethyl({3-[2-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]propyl})amine

• ChemBase编号: 494655
• 分子式: C20H27N5OS
• 平均质量: 385.52628
• 单一同位素质量: 385.19363151
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CC(c2n(ccn2)CCCN(C)C)CCC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1cc2c([nH]1)ccs2)C
• InChI: InChI=1S/C20H27N5OS/c1-23(2)8-4-10-24-11-7-21-19(24)15-5-3-9-25(14-15)20(26)17-13-18-16(22-17)6-12-27-18/h6-7,11-13,15,22H,3-5,8-10,14H2,1-2H3
• InChIKey: OGBNNWBGGPXVBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({3-[2-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]propyl})amine
• IUPAC传统名: dimethyl({3-[2-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-3-yl)imidazol-1-yl]propyl})amine
• 别名: N,N-dimethyl-3-{2-[1-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propan-1-amine

理论计算性质

JChem

• Acid pKa: 10.045333
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1742609
• LogD (pH = 7.4): -0.36228532
• Log P: 1.4149113
• 摩尔折射率: 109.6026 cm^3
• 极化性: 42.553997 Å^3
• 极化表面积: 57.16 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: 1.48
• LOG S: -3.27
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 6