1-[3-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propyl]piperidine-3-carboxamide

• ChemBase编号: 789930
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCCN1CC(C(=O)N)CCC1)CC
• Canonical SMILES: CCc1cc(NCCCN2CCCC(C2)C(=O)N)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H30N6O/c1-4-16-11-17(25-19(22-16)13(2)14(3)23-25)21-8-6-10-24-9-5-7-15(12-24)18(20)26/h11,15,21H,4-10,12H2,1-3H3,(H2,20,26)
• InChIKey: REWSNYQXGKUGQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[3-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propyl]piperidine-3-carboxamide
• 别名: 1-{3-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.290186
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1356719
• LogD (pH = 7.4): -0.7117429
• Log P: 1.192419
• 摩尔折射率: 115.0064 cm^3
• 极化性: 39.23289 Å^3
• 极化表面积: 88.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.61
• 极化表面积: 88.55 Å^2
• 可自由旋转的化学键: 7