2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]acetamide

• ChemBase编号: 412589
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n12c(nc(n2)CC(=O)NC2CN(Cc3ncccc3)CCC2)nc(cc1O)C
• Canonical SMILES: O=C(Cc1nn2c(n1)nc(cc2O)C)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C19H23N7O2/c1-13-9-18(28)26-19(21-13)23-16(24-26)10-17(27)22-15-6-4-8-25(12-15)11-14-5-2-3-7-20-14/h2-3,5,7,9,15,28H,4,6,8,10-12H2,1H3,(H,22,27)
• InChIKey: PWHHEUXYEDNMCM-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-[1-(pyridin-2-ylmethyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]acetamide
• 别名: 2-(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[1-(2-pyridinylmethyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.149169
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.017787687
• LogD (pH = 7.4): 1.0303631
• Log P: 0.9801033
• 摩尔折射率: 114.2818 cm^3
• 极化性: 39.353592 Å^3
• 极化表面积: 108.54 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: -0.1
• LOG S: -1.91
• 极化表面积: 108.54 Å^2
• 可自由旋转的化学键: 5