3-(1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)propanamide

• ChemBase编号: 541512
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CC(CCC(=O)N)CCC1)C
• Canonical SMILES: NC(=O)CCC1CCCN(C1)c1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C17H25N5O/c1-11-9-16(22-17(19-11)12(2)13(3)20-22)21-8-4-5-14(10-21)6-7-15(18)23/h9,14H,4-8,10H2,1-3H3,(H2,18,23)
• InChIKey: MAJHNMLMAWUFGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)propanamide
• IUPAC传统名: 3-(1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)propanamide
• 别名: 3-[1-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.768891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6034386
• LogD (pH = 7.4): 1.603757
• Log P: 1.6037611
• 摩尔折射率: 100.9829 cm^3
• 极化性: 34.026627 Å^3
• 极化表面积: 76.52 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: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.84
• 极化表面积: 76.52 Å^2
• 可自由旋转的化学键: 4