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

• ChemBase编号: 453902
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c12c(c(nc(n1)CCC)NC1(COC)CCCC1)cnn2C
• Canonical SMILES: CCCc1nc(NC2(COC)CCCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H25N5O/c1-4-7-13-18-14(12-10-17-21(2)15(12)19-13)20-16(11-22-3)8-5-6-9-16/h10H,4-9,11H2,1-3H3,(H,18,19,20)
• InChIKey: QBZMJLFVIJXDGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.431679
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4373763
• LogD (pH = 7.4): 2.5593927
• Log P: 2.5611973
• 摩尔折射率: 99.6119 cm^3
• 极化性: 33.39082 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.41
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6