6-cyclopentyl-N-{[4-(dimethylamino)oxan-4-yl]methyl}-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 681740
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c12nc(nc(c1cnn2C)NCC1(N(C)C)CCOCC1)C1CCCC1
• Canonical SMILES: CN(C1(CCOCC1)CNc1nc(nc2c1cnn2C)C1CCCC1)C
• InChI: InChI=1S/C19H30N6O/c1-24(2)19(8-10-26-11-9-19)13-20-17-15-12-21-25(3)18(15)23-16(22-17)14-6-4-5-7-14/h12,14H,4-11,13H2,1-3H3,(H,20,22,23)
• InChIKey: FAPWPERVLGHOJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N-{[4-(dimethylamino)oxan-4-yl]methyl}-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N-{[4-(dimethylamino)oxan-4-yl]methyl}-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.227728
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6318816
• LogD (pH = 7.4): -0.15346673
• Log P: 1.8055645
• 摩尔折射率: 116.0231 cm^3
• 极化性: 39.713097 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: 1.8
• LOG S: -3.26
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 5