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

• ChemBase编号: 840867
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c12nc(nc(c1cnn2C)NCCN1CCOCC1)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCN1CCOCC1)C1CCCC1
• InChI: InChI=1S/C17H26N6O/c1-22-17-14(12-19-22)16(18-6-7-23-8-10-24-11-9-23)20-15(21-17)13-4-2-3-5-13/h12-13H,2-11H2,1H3,(H,18,20,21)
• InChIKey: CIBAKPWYIIBXCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.625038
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.75144756
• LogD (pH = 7.4): 1.7418908
• Log P: 1.7935867
• 摩尔折射率: 106.7325 cm^3
• 极化性: 36.032745 Å^3
• 极化表面积: 68.1 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: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.31
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 5