2-[2-(1-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]acetamide

• ChemBase编号: 477591
• 分子式: C17H20N8O2
• 平均质量: 368.3931
• 单一同位素质量: 368.17092192
• SMILES: c1(n2c(nn1)nc(cc2)C)C(=O)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1nnc2n1ccc(n2)C
• InChI: InChI=1S/C17H20N8O2/c1-11-4-7-25-15(21-22-17(25)20-11)16(27)24-6-2-3-12(9-24)14-19-5-8-23(14)10-13(18)26/h4-5,7-8,12H,2-3,6,9-10H2,1H3,(H2,18,26)
• InChIKey: KDIWVYPPRGMERJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]acetamide
• IUPAC传统名: 2-[2-(1-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidin-3-yl)imidazol-1-yl]acetamide
• 别名: 2-(2-{1-[(7-methyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)carbonyl]-3-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.37194
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.650809
• LogD (pH = 7.4): -2.0459547
• Log P: -2.0213282
• 摩尔折射率: 99.7875 cm^3
• 极化性: 36.025154 Å^3
• 极化表面积: 124.3 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: 6
• 质子供体: 1
• Log P: -1.92
• LOG S: -1.56
• 极化表面积: 124.3 Å^2
• 可自由旋转的化学键: 4