N-{[2-(dimethylamino)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-3-methylthiophene-2-carboxamide

• ChemBase编号: 695545
• 分子式: C25H32N4OS
• 平均质量: 436.61278
• 单一同位素质量: 436.22968266
• SMILES: c1(c(nc2c(c1)cc1c(c2)CCC1)N(C)C)CN(C(=O)c1c(ccs1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1sccc1C)Cc1cc2cc3CCCc3cc2nc1N(C)C)C
• InChI: InChI=1S/C25H32N4OS/c1-17-9-12-31-23(17)25(30)29(11-10-27(2)3)16-21-14-20-13-18-7-6-8-19(18)15-22(20)26-24(21)28(4)5/h9,12-15H,6-8,10-11,16H2,1-5H3
• InChIKey: HTDCCNWYEAOXDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-3-methylthiophene-2-carboxamide
• 别名: N-{[2-(dimethylamino)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8540332
• LogD (pH = 7.4): 4.1933746
• Log P: 5.3085003
• 摩尔折射率: 131.0372 cm^3
• 极化性: 49.988716 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.59
• LOG S: -4.36
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5