2-cyclopentyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 562425
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: n1c(c2c(nc1C1CCCC1)CNC2)NCc1cc(n[nH]1)c1ccccc1
• Canonical SMILES: C1CCC(C1)c1nc(NCc2[nH]nc(c2)c2ccccc2)c2c(n1)CNC2
• InChI: InChI=1S/C21H24N6/c1-2-6-14(7-3-1)18-10-16(26-27-18)11-23-21-17-12-22-13-19(17)24-20(25-21)15-8-4-5-9-15/h1-3,6-7,10,15,22H,4-5,8-9,11-13H2,(H,26,27)(H,23,24,25)
• InChIKey: FTZASHYCQRMHNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 2-cyclopentyl-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: 2-cyclopentyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.1209
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7890668
• LogD (pH = 7.4): 3.382618
• Log P: 3.6867852
• 摩尔折射率: 108.6773 cm^3
• 极化性: 41.762333 Å^3
• 极化表面积: 78.52 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: 4
• 质子供体: 3
• Log P: 2.65
• LOG S: -3.08
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5