2-{3-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]phenoxy}propanamide

• ChemBase编号: 835504
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1c(nc(cc1c1cc(OC(C(=O)N)C)ccc1)C)C(C)C
• Canonical SMILES: NC(=O)C(Oc1cccc(c1)c1cc(C)nc(n1)C(C)C)C
• InChI: InChI=1S/C17H21N3O2/c1-10(2)17-19-11(3)8-15(20-17)13-6-5-7-14(9-13)22-12(4)16(18)21/h5-10,12H,1-4H3,(H2,18,21)
• InChIKey: HHFHCCVKIBFEJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]phenoxy}propanamide
• IUPAC传统名: 2-[3-(2-isopropyl-6-methylpyrimidin-4-yl)phenoxy]propanamide
• 别名: 2-[3-(2-isopropyl-6-methylpyrimidin-4-yl)phenoxy]propanamide

理论计算性质

JChem

• Acid pKa: 15.105455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0424016
• LogD (pH = 7.4): 3.0457845
• Log P: 3.0458279
• 摩尔折射率: 84.7677 cm^3
• 极化性: 34.112404 Å^3
• 极化表面积: 78.1 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: 1
• Log P: 2.56
• LOG S: -3.57
• 极化表面积: 78.1 Å^2
• 可自由旋转的化学键: 5