1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-N-[2-(thiophen-2-yl)ethyl]piperidin-4-amine

• ChemBase编号: 345194
• 分子式: C23H28N4S
• 平均质量: 392.56022
• 单一同位素质量: 392.20346792
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CCC(CC1)NCCc1sccc1
• Canonical SMILES: Cc1nc(nc2c1cc1CCCc1c2)N1CCC(CC1)NCCc1cccs1
• InChI: InChI=1S/C23H28N4S/c1-16-21-14-17-4-2-5-18(17)15-22(21)26-23(25-16)27-11-8-19(9-12-27)24-10-7-20-6-3-13-28-20/h3,6,13-15,19,24H,2,4-5,7-12H2,1H3
• InChIKey: GKQGXXNEFVXFQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-N-[2-(thiophen-2-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-N-[2-(thiophen-2-yl)ethyl]piperidin-4-amine
• 别名: 1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)-N-[2-(2-thienyl)ethyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5294589
• LogD (pH = 7.4): 2.362592
• Log P: 4.920722
• 摩尔折射率: 117.1721 cm^3
• 极化性: 45.458435 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.58
• LOG S: -6.68
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5