1-methyl-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 647263
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c12c(c(nc(n1)CCC)N[C@@H]1[C@@H](N3CCCCC3)COC1)cnn2C
• Canonical SMILES: CCCc1nc(N[C@H]2COC[C@@H]2N2CCCCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H28N6O/c1-3-7-16-21-17(13-10-19-23(2)18(13)22-16)20-14-11-25-12-15(14)24-8-5-4-6-9-24/h10,14-15H,3-9,11-12H2,1-2H3,(H,20,21,22)/t14-,15-/m0/s1
• InChIKey: BWPFCXOSEIWIHL-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-[(3R*,4R*)-4-(1-piperidinyl)tetrahydro-3-furanyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.145239
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.44557709
• LogD (pH = 7.4): 1.3556148
• Log P: 2.2238538
• 摩尔折射率: 110.8416 cm^3
• 极化性: 37.872875 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: 2.72
• LOG S: -3.03
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 5