4-(3-hydroxy-3-methylbutyl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}benzamide

• ChemBase编号: 747173
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C(=O)(N(Cc1cnc(nc1)NC)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C19H26N4O2/c1-19(2,25)10-9-14-5-7-16(8-6-14)17(24)23(4)13-15-11-21-18(20-3)22-12-15/h5-8,11-12,25H,9-10,13H2,1-4H3,(H,20,21,22)
• InChIKey: JNKVJRIFVHKEGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.356752
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8851376
• LogD (pH = 7.4): 1.886776
• Log P: 1.886797
• 摩尔折射率: 101.5754 cm^3
• 极化性: 37.375935 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.18
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7