1-(1-methylpiperidin-4-yl)-N-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-amine

• ChemBase编号: 544010
• 分子式: C23H30N6
• 平均质量: 390.5245
• 单一同位素质量: 390.25319499
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)NC1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Nc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C23H30N6/c1-27-13-10-20(11-14-27)28-15-8-19(9-16-28)25-23-17-21(18-5-3-2-4-6-18)26-22-7-12-24-29(22)23/h2-7,12,17,19-20,25H,8-11,13-16H2,1H3
• InChIKey: LDSBJCHSNKDKCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidin-4-yl)-N-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-amine
• IUPAC传统名: 1-(1-methylpiperidin-4-yl)-N-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-amine
• 别名: 1'-methyl-N-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4'-bipiperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7264361
• LogD (pH = 7.4): -0.24097429
• Log P: 2.3017297
• 摩尔折射率: 128.8871 cm^3
• 极化性: 46.37265 Å^3
• 极化表面积: 48.7 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: 3.46
• LOG S: -3.99
• 极化表面积: 48.7 Å^2
• 可自由旋转的化学键: 4