N-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 356864
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: c12c(c(nc(n1)CCC)NC1CCNCC1)cnn2C
• Canonical SMILES: CCCc1nc(NC2CCNCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H22N6/c1-3-4-12-18-13(17-10-5-7-15-8-6-10)11-9-16-20(2)14(11)19-12/h9-10,15H,3-8H2,1-2H3,(H,17,18,19)
• InChIKey: HORDCVLBFCDHFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: 1-methyl-N-4-piperidinyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.508545
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2490618
• LogD (pH = 7.4): -1.2925833
• Log P: 1.2250516
• 摩尔折射率: 92.422 cm^3
• 极化性: 30.540312 Å^3
• 极化表面积: 67.66 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: 2
• Log P: 1.36
• LOG S: -1.35
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4