6-cyclopentyl-1-methyl-N-[2-(piperidin-2-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 585213
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c12nc(nc(c1cnn2C)NCCC1NCCCC1)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCC1CCCCN1)C1CCCC1
• InChI: InChI=1S/C18H28N6/c1-24-18-15(12-21-24)17(20-11-9-14-8-4-5-10-19-14)22-16(23-18)13-6-2-3-7-13/h12-14,19H,2-11H2,1H3,(H,20,22,23)
• InChIKey: UZFMKFGHQSWEPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-1-methyl-N-[2-(piperidin-2-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-1-methyl-N-[2-(piperidin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-1-methyl-N-[2-(2-piperidinyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.43348
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7446608
• LogD (pH = 7.4): -0.13683647
• Log P: 2.607301
• 摩尔折射率: 109.0409 cm^3
• 极化性: 37.17914 Å^3

Provided by Chembridge

• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -2.86