N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 836983
• 分子式: C16H17N7O
• 平均质量: 323.35248
• 单一同位素质量: 323.1494582
• SMILES: n1(c2cc(C(=O)N(Cc3cnc(nc3)NC)C)ccc2)cnnc1
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1cccc(c1)n1cnnc1)C
• InChI: InChI=1S/C16H17N7O/c1-17-16-18-7-12(8-19-16)9-22(2)15(24)13-4-3-5-14(6-13)23-10-20-21-11-23/h3-8,10-11H,9H2,1-2H3,(H,17,18,19)
• InChIKey: AXKUGEWJGMGJLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}-3-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 16.555765
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.024682833
• LogD (pH = 7.4): 0.026455337
• Log P: 0.02647798
• 摩尔折射率: 104.5111 cm^3
• 极化性: 33.841766 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.29
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5