2-[(3-methoxyphenyl)amino]-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]butanamide

• ChemBase编号: 712364
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: [nH]1c(=O)cc(nc1CNC(=O)C(Nc1cc(OC)ccc1)CC)C
• Canonical SMILES: CCC(C(=O)NCc1nc(C)cc(=O)[nH]1)Nc1cccc(c1)OC
• InChI: InChI=1S/C17H22N4O3/c1-4-14(20-12-6-5-7-13(9-12)24-3)17(23)18-10-15-19-11(2)8-16(22)21-15/h5-9,14,20H,4,10H2,1-3H3,(H,18,23)(H,19,21,22)
• InChIKey: IJQJALQPYZSQCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)amino]-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]butanamide
• IUPAC传统名: 2-[(3-methoxyphenyl)amino]-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]butanamide
• 别名: 2-[(3-methoxyphenyl)amino]-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 9.111437
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6684748
• LogD (pH = 7.4): 0.66127485
• Log P: 0.6686739
• 摩尔折射率: 93.1461 cm^3
• 极化性: 34.59732 Å^3
• 极化表面积: 91.82 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: 4
• 质子供体: 3
• Log P: 0.43
• LOG S: -1.97
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 7