4-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 748095
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n12c(nc(cc1NC1CCN(C(=O)Nc3ccccc3)CC1)C)cc(n2)C
• Canonical SMILES: O=C(N1CCC(CC1)Nc1cc(C)nc2n1nc(c2)C)Nc1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-14-12-19(26-18(21-14)13-15(2)24-26)22-17-8-10-25(11-9-17)20(27)23-16-6-4-3-5-7-16/h3-7,12-13,17,22H,8-11H2,1-2H3,(H,23,27)
• InChIKey: VDFRZJVQDRDAKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-N-phenylpiperidine-1-carboxamide
• 别名: 4-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-phenyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.424198
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6387953
• LogD (pH = 7.4): 1.6391762
• Log P: 1.6391815
• 摩尔折射率: 117.2578 cm^3
• 极化性: 39.29705 Å^3
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.55
• LOG S: -4.04
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 3