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

• ChemBase编号: 736596
• 分子式: C16H23N9
• 平均质量: 341.41412
• 单一同位素质量: 341.20764178
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CC(Cn2nnc(c2)CCC)CCC1
• Canonical SMILES: CCCc1nnn(c1)CC1CCCN(C1)c1nc(N)nc2c1cn[nH]2
• InChI: InChI=1S/C16H23N9/c1-2-4-12-10-25(23-21-12)9-11-5-3-6-24(8-11)15-13-7-18-22-14(13)19-16(17)20-15/h7,10-11H,2-6,8-9H2,1H3,(H3,17,18,19,20,22)
• InChIKey: LAYHCPVLXQCLSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.6187696
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0181508
• LogD (pH = 7.4): 1.3511386
• Log P: 1.9281197
• 摩尔折射率: 109.3985 cm^3
• 极化性: 35.701317 Å^3
• 极化表面积: 114.43 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: 2
• Log P: 2.18
• LOG S: -3.55
• 极化表面积: 114.43 Å^2
• 可自由旋转的化学键: 5