N-{[2-(dimethylamino)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-1,2,5-thiadiazole-3-carboxamide

• ChemBase编号: 429489
• 分子式: C26H27N5O2S
• 平均质量: 473.58988
• 单一同位素质量: 473.18854613
• SMILES: c1(c(nc2c(c1)cc1c(c2)CCC1)N(C)C)CN(C(=O)c1nsnc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1nsnc1)Cc1cc2cc3CCCc3cc2nc1N(C)C
• InChI: InChI=1S/C26H27N5O2S/c1-30(2)25-21(12-20-11-18-5-4-6-19(18)13-23(20)28-25)16-31(26(32)24-14-27-34-29-24)15-17-7-9-22(33-3)10-8-17/h7-14H,4-6,15-16H2,1-3H3
• InChIKey: PFGILRJYQMVFNQ-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-[(4-methoxyphenyl)methyl]-1,2,5-thiadiazole-3-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-1,2,5-thiadiazole-3-carboxamide
• 别名: N-{[2-(dimethylamino)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-N-(4-methoxybenzyl)-1,2,5-thiadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.5981116
• LogD (pH = 7.4): 5.1819315
• Log P: 5.1986566
• 摩尔折射率: 136.567 cm^3
• 极化性: 51.563427 Å^3
• 极化表面积: 71.45 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: 5
• 质子供体: 0
• Log P: 4.99
• LOG S: -5.73
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5