N,N-diethyl-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}pyrrolidin-3-amine

• ChemBase编号: 325865
• 分子式: C21H28N4
• 平均质量: 336.47382
• 单一同位素质量: 336.23139692
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)c1nc(nc2c1CCC2)c1ccccc1)CC
• InChI: InChI=1S/C21H28N4/c1-3-24(4-2)17-13-14-25(15-17)21-18-11-8-12-19(18)22-20(23-21)16-9-6-5-7-10-16/h5-7,9-10,17H,3-4,8,11-15H2,1-2H3
• InChIKey: CTIUETYFJHESJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}pyrrolidin-3-amine
• 别名: N,N-diethyl-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.89114016
• LogD (pH = 7.4): 2.5289805
• Log P: 4.7665877
• 摩尔折射率: 115.4158 cm^3
• 极化性: 40.157032 Å^3
• 极化表面积: 32.26 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: 0
• Log P: 3.74
• LOG S: -3.84
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5