3-(3-hydroxy-3-methylbutyl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]benzamide

• ChemBase编号: 579939
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(N(C(c1ncncc1)C)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)CCC(O)(C)C)C(c1ccncn1)C
• InChI: InChI=1S/C19H25N3O2/c1-14(17-9-11-20-13-21-17)22(4)18(23)16-7-5-6-15(12-16)8-10-19(2,3)24/h5-7,9,11-14,24H,8,10H2,1-4H3
• InChIKey: XMDQPWXGMYOEEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-[1-(4-pyrimidinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3854465
• LogD (pH = 7.4): 2.3854687
• Log P: 2.385469
• 摩尔折射率: 95.4073 cm^3
• 极化性: 36.23369 Å^3
• 极化表面积: 66.32 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: 1
• Log P: 0.36
• LOG S: -1.9
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6