2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)acetamide

• ChemBase编号: 379343
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n12c(nc(n2)CC(=O)NCCc2nc3c(c(n2)C)CCC3)nc(cc1O)C
• Canonical SMILES: O=C(Cc1nc2n(n1)c(O)cc(n2)C)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C18H21N7O2/c1-10-8-17(27)25-18(20-10)23-15(24-25)9-16(26)19-7-6-14-21-11(2)12-4-3-5-13(12)22-14/h8,27H,3-7,9H2,1-2H3,(H,19,26)
• InChIKey: BKJXRSXZVWXFKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)acetamide
• IUPAC传统名: 2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)acetamide
• 别名: 2-(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.147069
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.6144035
• LogD (pH = 7.4): 1.5463808
• Log P: 1.6156915
• 摩尔折射率: 109.6539 cm^3
• 极化性: 36.74169 Å^3
• 极化表面积: 118.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.64
• 极化表面积: 118.19 Å^2
• 可自由旋转的化学键: 5