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

• ChemBase编号: 455949
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(nc(nc2c1CNC2)C1CCCC1)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)Nc1nc(nc2c1CNC2)C1CCCC1
• InChI: InChI=1S/C18H26N6O/c1-24-16(7-8-20-24)15(11-25-2)22-18-13-9-19-10-14(13)21-17(23-18)12-5-3-4-6-12/h7-8,12,15,19H,3-6,9-11H2,1-2H3,(H,21,22,23)
• InChIKey: IGDQVUJMPYPPED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.285748
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.2756342
• LogD (pH = 7.4): 1.3168017
• Log P: 1.6199492
• 摩尔折射率: 109.8428 cm^3
• 极化性: 36.93345 Å^3
• 极化表面积: 76.89 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: 5
• 质子供体: 2
• Log P: 0.3
• LOG S: -2.25
• 极化表面积: 76.89 Å^2
• 可自由旋转的化学键: 6