1-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-propoxypiperidine

• ChemBase编号: 575086
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c12c(N3CC(OCCC)CCC3)nc(nc1n(nc2)C)CC
• Canonical SMILES: CCCOC1CCCN(C1)c1nc(CC)nc2c1cnn2C
• InChI: InChI=1S/C16H25N5O/c1-4-9-22-12-7-6-8-21(11-12)16-13-10-17-20(3)15(13)18-14(5-2)19-16/h10,12H,4-9,11H2,1-3H3
• InChIKey: KUHFYDMJHLMXBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-propoxypiperidine
• IUPAC传统名: 1-{6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-3-propoxypiperidine
• 别名: 6-ethyl-1-methyl-4-(3-propoxy-1-piperidinyl)-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8806243
• LogD (pH = 7.4): 2.9826372
• Log P: 2.9841077
• 摩尔折射率: 99.4267 cm^3
• 极化性: 33.390686 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 0.98
• LOG S: -2.25
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5