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

• ChemBase编号: 583655
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: n1c(c2c(nc1C1CCCC1)CNC2)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: CN(c1nc(nc2c1CNC2)C1CCCC1)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C20H30N6/c1-20(2,3)17-9-14(24-25-17)12-26(4)19-15-10-21-11-16(15)22-18(23-19)13-7-5-6-8-13/h9,13,21H,5-8,10-12H2,1-4H3,(H,24,25)
• InChIKey: VQRBSSMEKAULPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.414492
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3733673
• LogD (pH = 7.4): 3.9641285
• Log P: 4.264783
• 摩尔折射率: 106.4418 cm^3
• 极化性: 39.91646 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 2.83
• LOG S: -3.19
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5