1-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 746326
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c12c(c(nc(n1)CCC)NCC1CCN(Cc3oc(cc3)C)CC1)cnn2C
• Canonical SMILES: CCCc1nc(NCC2CCN(CC2)Cc2ccc(o2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C21H30N6O/c1-4-5-19-24-20(18-13-23-26(3)21(18)25-19)22-12-16-8-10-27(11-9-16)14-17-7-6-15(2)28-17/h6-7,13,16H,4-5,8-12,14H2,1-3H3,(H,22,24,25)
• InChIKey: VOHBPOLXXZFCCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.36186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18057358
• LogD (pH = 7.4): 1.6782414
• Log P: 2.999254
• 摩尔折射率: 124.6879 cm^3
• 极化性: 42.445564 Å^3
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.83
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 7