2-[2-(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide

• ChemBase编号: 461696
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c12n(nc(c1)C(=O)N1CCC(c3n(CC(=O)N)ccn3)CC1)c(cc(n2)C)C
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)c1nn2c(c1)nc(cc2C)C
• InChI: InChI=1S/C19H23N7O2/c1-12-9-13(2)26-17(22-12)10-15(23-26)19(28)24-6-3-14(4-7-24)18-21-5-8-25(18)11-16(20)27/h5,8-10,14H,3-4,6-7,11H2,1-2H3,(H2,20,27)
• InChIKey: GSXFRLUNGCTJPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide
• IUPAC传统名: 2-[2-(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)imidazol-1-yl]acetamide
• 别名: 2-(2-{1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.471001
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.806838
• LogD (pH = 7.4): -0.18935926
• Log P: -0.1632395
• 摩尔折射率: 114.0098 cm^3
• 极化性: 38.59362 Å^3
• 极化表面积: 111.41 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: 5
• 质子供体: 1
• Log P: -1.72
• LOG S: -1.82
• 极化表面积: 111.41 Å^2
• 可自由旋转的化学键: 4