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

• ChemBase编号: 683002
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: n1(nc(cc1C)C)C1CN(c2c3c(nc(n2)C)CNC3)CC1
• Canonical SMILES: Cc1nc2CNCc2c(n1)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C16H22N6/c1-10-6-11(2)22(20-10)13-4-5-21(9-13)16-14-7-17-8-15(14)18-12(3)19-16/h6,13,17H,4-5,7-9H2,1-3H3
• InChIKey: NBTOWULDRIJMLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-(1-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-yl)-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-(1-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-yl)pyrazole
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-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): -0.6291848
• LogD (pH = 7.4): 0.9710212
• Log P: 1.2791728
• 摩尔折射率: 98.6694 cm^3
• 极化性: 32.398155 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: -0.01
• LOG S: -1.67
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 2