N-[(6-hydroxypyrimidin-4-yl)methyl]-2-[(3-methoxyphenyl)amino]butanamide

• ChemBase编号: 671394
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: C(=O)(NCc1cc(ncn1)O)C(Nc1cc(OC)ccc1)CC
• Canonical SMILES: CCC(C(=O)NCc1ncnc(c1)O)Nc1cccc(c1)OC
• InChI: InChI=1S/C16H20N4O3/c1-3-14(20-11-5-4-6-13(7-11)23-2)16(22)17-9-12-8-15(21)19-10-18-12/h4-8,10,14,20H,3,9H2,1-2H3,(H,17,22)(H,18,19,21)
• InChIKey: QHIFXIIFFQMDDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxypyrimidin-4-yl)methyl]-2-[(3-methoxyphenyl)amino]butanamide
• IUPAC传统名: N-[(6-hydroxypyrimidin-4-yl)methyl]-2-[(3-methoxyphenyl)amino]butanamide
• 别名: N-[(6-hydroxypyrimidin-4-yl)methyl]-2-[(3-methoxyphenyl)amino]butanamide

理论计算性质

JChem

• Acid pKa: 11.667861
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.4475279
• LogD (pH = 7.4): 1.447658
• Log P: 1.447683
• 摩尔折射率: 87.5855 cm^3
• 极化性: 32.83585 Å^3
• 极化表面积: 96.37 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: 5
• 质子供体: 3
• Log P: 1.52
• LOG S: -2.81
• 极化表面积: 96.37 Å^2
• 可自由旋转的化学键: 7