6-cyclopentyl-N,1-dimethyl-N-[3-(oxolan-2-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 481424
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c12c(nc(nc1N(CCCC1OCCC1)C)C1CCCC1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)C1CCCC1)CCCC1CCCO1
• InChI: InChI=1S/C19H29N5O/c1-23(11-5-9-15-10-6-12-25-15)18-16-13-20-24(2)19(16)22-17(21-18)14-7-3-4-8-14/h13-15H,3-12H2,1-2H3
• InChIKey: WOYSJTQWBWGEFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N,1-dimethyl-N-[3-(oxolan-2-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N,1-dimethyl-N-[3-(oxolan-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N,1-dimethyl-N-[3-(tetrahydrofuran-2-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.596327
• LogD (pH = 7.4): 3.5964181
• Log P: 3.5964193
• 摩尔折射率: 111.6384 cm^3
• 极化性: 38.185337 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -5.76
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6