2-methoxy-6-(2-methylpyrimidin-4-yl)-N,N-bis(propan-2-yl)benzamide

• ChemBase编号: 486181
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(c1c(c2nc(ncc2)C)cccc1OC)N(C(C)C)C(C)C
• Canonical SMILES: COc1cccc(c1C(=O)N(C(C)C)C(C)C)c1ccnc(n1)C
• InChI: InChI=1S/C19H25N3O2/c1-12(2)22(13(3)4)19(23)18-15(8-7-9-17(18)24-6)16-10-11-20-14(5)21-16/h7-13H,1-6H3
• InChIKey: IRFNHPYKFOWSIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-(2-methylpyrimidin-4-yl)-N,N-bis(propan-2-yl)benzamide
• IUPAC传统名: N,N-diisopropyl-2-methoxy-6-(2-methylpyrimidin-4-yl)benzamide
• 别名: N,N-diisopropyl-2-methoxy-6-(2-methylpyrimidin-4-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1715283
• LogD (pH = 7.4): 3.1721022
• Log P: 3.1721096
• 摩尔折射率: 95.7807 cm^3
• 极化性: 37.66753 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.91
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5