N-methyl-N-(1,3-thiazol-2-ylmethyl)-3-[({[4-(trifluoromethyl)phenyl]methyl}amino)methyl]-6H,7H,8H-cyclopenta[g]quinolin-2-amine

• ChemBase编号: 337683
• 分子式: C26H25F3N4S
• 平均质量: 482.5637096
• 单一同位素质量: 482.17520248
• SMILES: c1(nc2c(cc1CNCc1ccc(C(F)(F)F)cc1)cc1c(c2)CCC1)N(Cc1nccs1)C
• Canonical SMILES: CN(c1nc2cc3CCCc3cc2cc1CNCc1ccc(cc1)C(F)(F)F)Cc1nccs1
• InChI: InChI=1S/C26H25F3N4S/c1-33(16-24-31-9-10-34-24)25-21(12-20-11-18-3-2-4-19(18)13-23(20)32-25)15-30-14-17-5-7-22(8-6-17)26(27,28)29/h5-13,30H,2-4,14-16H2,1H3
• InChIKey: HSNLHYJVMLFZQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,3-thiazol-2-ylmethyl)-3-[({[4-(trifluoromethyl)phenyl]methyl}amino)methyl]-6H,7H,8H-cyclopenta[g]quinolin-2-amine
• IUPAC传统名: N-methyl-N-(1,3-thiazol-2-ylmethyl)-3-[({[4-(trifluoromethyl)phenyl]methyl}amino)methyl]-6H,7H,8H-cyclopenta[g]quinolin-2-amine
• 别名: N-methyl-N-(1,3-thiazol-2-ylmethyl)-3-({[4-(trifluoromethyl)benzyl]amino}methyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.656716
• LogD (pH = 7.4): 5.3697233
• Log P: 6.45819
• 摩尔折射率: 130.5849 cm^3
• 极化性: 49.47378 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.67
• LOG S: -7.16
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 7