N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 332558
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c12c(c(nc(n1)C)N[C@H]1[C@@H](COC)CCC1)cnn2C
• Canonical SMILES: COC[C@H]1CCC[C@H]1Nc1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C14H21N5O/c1-9-16-13(11-7-15-19(2)14(11)17-9)18-12-6-4-5-10(12)8-20-3/h7,10,12H,4-6,8H2,1-3H3,(H,16,17,18)/t10-,12-/m1/s1
• InChIKey: VHDQLFFYNGEOLF-ZYHUDNBSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(1R*,2S*)-2-(methoxymethyl)cyclopentyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.36603
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1938026
• LogD (pH = 7.4): 1.3951302
• Log P: 1.3984166
• 摩尔折射率: 90.5036 cm^3
• 极化性: 29.712278 Å^3
• 极化表面积: 64.86 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: 1.12
• LOG S: -2.17
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 4