2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]acetamide

• ChemBase编号: 351354
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: c12n(nc(n1)CC(=O)N[C@@H]1CC[C@@H](n3cnnc3)CC1)c(cc(n2)C)C
• Canonical SMILES: O=C(Cc1nn2c(n1)nc(cc2C)C)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C17H22N8O/c1-11-7-12(2)25-17(20-11)22-15(23-25)8-16(26)21-13-3-5-14(6-4-13)24-9-18-19-10-24/h7,9-10,13-14H,3-6,8H2,1-2H3,(H,21,26)/t13-,14-
• InChIKey: JJJLJVORCGDHBW-HDJSIYSDSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]acetamide
• IUPAC传统名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]acetamide
• 别名: 2-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.907273
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.31323215
• LogD (pH = 7.4): 0.31349105
• Log P: 0.31349435
• 摩尔折射率: 109.5816 cm^3
• 极化性: 35.765835 Å^3
• 极化表面积: 102.89 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: -0.43
• LOG S: -2.73
• 极化表面积: 102.89 Å^2
• 可自由旋转的化学键: 4