1-(2,3-dichlorophenyl)-4-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}piperazine

• ChemBase编号: 316461
• 分子式: C17H19Cl2N5
• 平均质量: 364.27226
• 单一同位素质量: 363.10175099
• SMILES: c1(c2c(nc(n1)C)CNC2)N1CCN(c2c(c(Cl)ccc2)Cl)CC1
• Canonical SMILES: Cc1nc2CNCc2c(n1)N1CCN(CC1)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C17H19Cl2N5/c1-11-21-14-10-20-9-12(14)17(22-11)24-7-5-23(6-8-24)15-4-2-3-13(18)16(15)19/h2-4,20H,5-10H2,1H3
• InChIKey: NOWZIMXFFSMSBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dichlorophenyl)-4-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-(2,3-dichlorophenyl)-4-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}piperazine
• 别名: 4-[4-(2,3-dichlorophenyl)-1-piperazinyl]-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8707708
• LogD (pH = 7.4): 3.468205
• Log P: 3.7762077
• 摩尔折射率: 99.5274 cm^3
• 极化性: 37.07675 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.94
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 2