1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-N-[1-(thiophen-3-yl)propan-2-yl]piperidin-4-amine

• ChemBase编号: 446057
• 分子式: C24H30N4S
• 平均质量: 406.5868
• 单一同位素质量: 406.21911798
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CCC(NC(Cc2cscc2)C)CC1
• Canonical SMILES: CC(Cc1cscc1)NC1CCN(CC1)c1nc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C24H30N4S/c1-16(12-18-8-11-29-15-18)25-21-6-9-28(10-7-21)24-26-17(2)22-13-19-4-3-5-20(19)14-23(22)27-24/h8,11,13-16,21,25H,3-7,9-10,12H2,1-2H3
• InChIKey: FEGJJEKREWVVJK-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-[1-(thiophen-3-yl)propan-2-yl]piperidin-4-amine
• IUPAC传统名: 1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-N-[1-(thiophen-3-yl)propan-2-yl]piperidin-4-amine
• 别名: 1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)-N-[1-methyl-2-(3-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): 1.8140942
• LogD (pH = 7.4): 2.6551778
• Log P: 5.204858
• 摩尔折射率: 121.6964 cm^3
• 极化性: 47.300285 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.89
• LOG S: -6.47
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5