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

• ChemBase编号: 576512
• 分子式: C15H21N9O
• 平均质量: 343.38694
• 单一同位素质量: 343.18690634
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CC(Cn2nnc(c2)COC)CCC1
• Canonical SMILES: COCc1nnn(c1)CC1CCCN(C1)c1nc(N)nc2c1cn[nH]2
• InChI: InChI=1S/C15H21N9O/c1-25-9-11-8-24(22-20-11)7-10-3-2-4-23(6-10)14-12-5-17-21-13(12)18-15(16)19-14/h5,8,10H,2-4,6-7,9H2,1H3,(H3,16,17,18,19,21)
• InChIKey: KZMMQTYXDAKDPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[4-(methoxymethyl)-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-(methoxymethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• 别名: 4-(3-{[4-(methoxymethyl)-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: 5.618123
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.30070662
• LogD (pH = 7.4): 0.031923123
• Log P: 0.60889363
• 摩尔折射率: 106.624 cm^3
• 极化性: 34.65988 Å^3
• 极化表面积: 123.66 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: 6
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.24
• 极化表面积: 123.66 Å^2
• 可自由旋转的化学键: 5