N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 660820
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: c12c(c(nc(n1)CCC)NCc1n[nH]c(c1)C1CC1)cnn2C
• Canonical SMILES: CCCc1nc(NCc2n[nH]c(c2)C2CC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H21N7/c1-3-4-14-19-15(12-9-18-23(2)16(12)20-14)17-8-11-7-13(22-21-11)10-5-6-10/h7,9-10H,3-6,8H2,1-2H3,(H,21,22)(H,17,19,20)
• InChIKey: COSGTONFDJZNCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.070216
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2206244
• LogD (pH = 7.4): 2.3492215
• Log P: 2.351136
• 摩尔折射率: 102.3865 cm^3
• 极化性: 33.49705 Å^3
• 极化表面积: 84.31 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: 2
• Log P: 2.05
• LOG S: -3.22
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 6