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

• ChemBase编号: 480845
• 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)N1CCC(c2n(ccn2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)c1cc2c([nH]1)ccs2)C
• InChI: InChI=1S/C20H27N5OS/c1-23(2)8-3-9-24-12-7-21-19(24)15-4-10-25(11-5-15)20(26)17-14-18-16(22-17)6-13-27-18/h6-7,12-15,22H,3-5,8-11H2,1-2H3
• InChIKey: VAQFPRMWCPFBIH-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-4-yl)-1H-imidazol-1-yl]propyl})amine
• IUPAC传统名: dimethyl({3-[2-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-4-yl)imidazol-1-yl]propyl})amine
• 别名: N,N-dimethyl-3-{2-[1-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propan-1-amine

理论计算性质

JChem

• Acid pKa: 10.045867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3438723
• LogD (pH = 7.4): -0.5199299
• Log P: 1.2594041
• 摩尔折射率: 109.7566 cm^3
• 极化性: 42.554092 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: 1.44
• LOG S: -3.24
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 6