3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 604794
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N1CC(c3cc(ncn3)O)CCC1)C)ncn2
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C19H23N7O2/c1-12-15(13(2)26-19(24-12)22-11-23-26)5-6-18(28)25-7-3-4-14(9-25)16-8-17(27)21-10-20-16/h8,10-11,14H,3-7,9H2,1-2H3,(H,20,21,27)
• InChIKey: DQAFVAOQWIWAIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]propan-1-one
• 别名: 6-{1-[3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperidin-3-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.721424
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1905681
• LogD (pH = 7.4): 1.1905518
• Log P: 1.1905723
• 摩尔折射率: 116.0627 cm^3
• 极化性: 38.71946 Å^3
• 极化表面积: 109.4 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: 7
• 质子供体: 1
• Log P: -0.81
• LOG S: -2.6
• 极化表面积: 109.4 Å^2
• 可自由旋转的化学键: 4