N2-{2-cyclopentyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}-N1-(pyridin-3-yl)ethane-1,2-diamine

• ChemBase编号: 381328
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: n1c(nc2c(c1NCCNc1cnccc1)CNC2)C1CCCC1
• Canonical SMILES: C1CCC(C1)c1nc(NCCNc2cccnc2)c2c(n1)CNC2
• InChI: InChI=1S/C18H24N6/c1-2-5-13(4-1)17-23-16-12-20-11-15(16)18(24-17)22-9-8-21-14-6-3-7-19-10-14/h3,6-7,10,13,20-21H,1-2,4-5,8-9,11-12H2,(H,22,23,24)
• InChIKey: DDUXGHWTOWXPDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{2-cyclopentyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}-N1-(pyridin-3-yl)ethane-1,2-diamine
• IUPAC传统名: N2-{2-cyclopentyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}-N1-(pyridin-3-yl)ethane-1,2-diamine
• 别名: N-(2-cyclopentyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-N'-pyridin-3-ylethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 19.098763
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.32711363
• LogD (pH = 7.4): 1.5411781
• Log P: 1.8516825
• 摩尔折射率: 97.8615 cm^3
• 极化性: 36.06839 Å^3
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.33
• LOG S: -0.84
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 6