3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}benzamide

• ChemBase编号: 823109
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C(=O)(N(Cc1cnc(nc1)NC)C)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1cccc(c1)C#CC(O)(C)C)C
• InChI: InChI=1S/C19H22N4O2/c1-19(2,25)9-8-14-6-5-7-16(10-14)17(24)23(4)13-15-11-21-18(20-3)22-12-15/h5-7,10-12,25H,13H2,1-4H3,(H,20,21,22)
• InChIKey: CSRVQNFMILKNGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}benzamide
• 别名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.712118
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6257517
• LogD (pH = 7.4): 1.6273899
• Log P: 1.6274111
• 摩尔折射率: 97.8513 cm^3
• 极化性: 36.34778 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.24
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6