2-[2-(1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide

• ChemBase编号: 567590
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)c1nnc2n1c(C)cc(n2)C
• InChI: InChI=1S/C18H22N8O2/c1-11-9-12(2)26-16(22-23-18(26)21-11)17(28)24-6-3-13(4-7-24)15-20-5-8-25(15)10-14(19)27/h5,8-9,13H,3-4,6-7,10H2,1-2H3,(H2,19,27)
• InChIKey: WHQPXWUUHUZELV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide
• IUPAC传统名: 2-[2-(1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidin-4-yl)imidazol-1-yl]acetamide
• 别名: 2-(2-{1-[(5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.535611
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.621269
• LogD (pH = 7.4): -2.003794
• Log P: -1.9776744
• 摩尔折射率: 105.0912 cm^3
• 极化性: 37.77866 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: -1.51
• LOG S: -2.01
• 极化表面积: 124.3 Å^2
• 可自由旋转的化学键: 4