6-{1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase编号: 603452
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c12n(c(cc(n1)C(=O)N1CC(c3cc(ncn3)O)CCC1)C(C)C)ncn2
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C18H21N7O2/c1-11(2)15-6-14(23-18-21-10-22-25(15)18)17(27)24-5-3-4-12(8-24)13-7-16(26)20-9-19-13/h6-7,9-12H,3-5,8H2,1-2H3,(H,19,20,26)
• InChIKey: VOQMIPJQJVJVFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC传统名: 6-(1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}piperidin-3-yl)pyrimidin-4-ol
• 别名: 6-{1-[(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)carbonyl]-3-piperidinyl}-4-pyrimidinol

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): 1.9078102
• LogD (pH = 7.4): 1.907793
• Log P: 1.9078135
• 摩尔折射率: 111.4424 cm^3
• 极化性: 36.763885 Å^3
• 极化表面积: 109.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.5
• LOG S: -1.91
• 极化表面积: 109.4 Å^2
• 可自由旋转的化学键: 3