2-{4-[6-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-1-yl}-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

• ChemBase编号: 337531
• 分子式: C14H17N9O
• 平均质量: 327.34448
• 单一同位素质量: 327.15560621
• SMILES: n1c(cnn1C)NC(=O)Cn1ncc(c1)c1cc(ncn1)N(C)C
• Canonical SMILES: O=C(Nc1cnn(n1)C)Cn1ncc(c1)c1ncnc(c1)N(C)C
• InChI: InChI=1S/C14H17N9O/c1-21(2)13-4-11(15-9-16-13)10-5-18-23(7-10)8-14(24)19-12-6-17-22(3)20-12/h4-7,9H,8H2,1-3H3,(H,19,20,24)
• InChIKey: REICNZRDMULYPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[6-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-1-yl}-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide
• IUPAC传统名: 2-{4-[6-(dimethylamino)pyrimidin-4-yl]pyrazol-1-yl}-N-(2-methyl-1,2,3-triazol-4-yl)acetamide
• 别名: 2-{4-[6-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-1-yl}-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.827722
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.45666578
• LogD (pH = 7.4): 0.47172368
• Log P: 0.47207525
• 摩尔折射率: 113.6394 cm^3
• 极化性: 33.313847 Å^3
• 极化表面积: 106.65 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: 6
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.06
• 极化表面积: 106.65 Å^2
• 可自由旋转的化学键: 5