N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 512039
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(NCc1nc(cc(n1)C)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: Cc1cc(C)nc(n1)CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H25N3O2/c1-13-10-14(2)22-17(21-13)12-20-18(23)16-7-5-6-15(11-16)8-9-19(3,4)24/h5-7,10-11,24H,8-9,12H2,1-4H3,(H,20,23)
• InChIKey: HCQBJSXIYNGGBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.66227
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.152502
• LogD (pH = 7.4): 2.1528
• Log P: 2.152804
• 摩尔折射率: 95.2326 cm^3
• 极化性: 36.07981 Å^3
• 极化表面积: 75.11 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: 2.01
• LOG S: -3.3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 6