N-[(1-cyclopentylpiperidin-4-yl)methyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 336388
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c12c(c(nc(n1)C)NCC1CCN(CC1)C1CCCC1)cnn2C
• Canonical SMILES: Cc1nc(NCC2CCN(CC2)C2CCCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H28N6/c1-13-21-17(16-12-20-23(2)18(16)22-13)19-11-14-7-9-24(10-8-14)15-5-3-4-6-15/h12,14-15H,3-11H2,1-2H3,(H,19,21,22)
• InChIKey: NENZUESVAXVSIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.398918
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5064495
• LogD (pH = 7.4): -0.52831817
• Log P: 2.268345
• 摩尔折射率: 109.72 cm^3
• 极化性: 37.17975 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -2.77
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4