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

• ChemBase编号: 821110
• 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)NC1(COC)CCCC1)cnn2C
• Canonical SMILES: COCC1(CCCC1)Nc1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C14H21N5O/c1-10-16-12(11-8-15-19(2)13(11)17-10)18-14(9-20-3)6-4-5-7-14/h8H,4-7,9H2,1-3H3,(H,16,17,18)
• InChIKey: IWKRLZOIEGSTHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.460033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3055704
• LogD (pH = 7.4): 1.489057
• Log P: 1.4919882
• 摩尔折射率: 90.384 cm^3
• 极化性: 29.71223 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: 1.28
• LOG S: -2.3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 4