(3S,4R)-3-benzyl-N-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-methylpiperidin-4-amine

• ChemBase编号: 677912
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c12c(c(nc(n1)CC)N[C@H]1[C@H](CN(CC1)C)Cc1ccccc1)cnn2C
• Canonical SMILES: CCc1nc(N[C@@H]2CCN(C[C@@H]2Cc2ccccc2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C21H28N6/c1-4-19-24-20(17-13-22-27(3)21(17)25-19)23-18-10-11-26(2)14-16(18)12-15-8-6-5-7-9-15/h5-9,13,16,18H,4,10-12,14H2,1-3H3,(H,23,24,25)/t16-,18+/m0/s1
• InChIKey: RBDHRAHJCUKXSD-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-benzyl-N-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-methylpiperidin-4-amine
• IUPAC传统名: (3S,4R)-3-benzyl-N-{6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-1-methylpiperidin-4-amine
• 别名: N-[(3S*,4R*)-3-benzyl-1-methyl-4-piperidinyl]-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.301949
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0799225
• LogD (pH = 7.4): 1.6905165
• Log P: 3.2716775
• 摩尔折射率: 122.2281 cm^3
• 极化性: 41.912743 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.62
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5