N-methyl-2-{1-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl}acetamide

• ChemBase编号: 771238
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)N1CCC(CC(=O)NC)CC1
• Canonical SMILES: CNC(=O)CC1CCN(CC1)c1cc(nc2n1ncc2)C(C)C
• InChI: InChI=1S/C17H25N5O/c1-12(2)14-11-17(22-15(20-14)4-7-19-22)21-8-5-13(6-9-21)10-16(23)18-3/h4,7,11-13H,5-6,8-10H2,1-3H3,(H,18,23)
• InChIKey: MNDNCUFNBDEVKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{1-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl}acetamide
• IUPAC传统名: 2-(1-{5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)-N-methylacetamide
• 别名: 2-[1-(5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl)-4-piperidinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.317533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9035996
• LogD (pH = 7.4): 1.9036448
• Log P: 1.9036454
• 摩尔折射率: 100.9243 cm^3
• 极化性: 34.184254 Å^3
• 极化表面积: 62.53 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: 1.29
• LOG S: -2.6
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4