3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[(2,3-dimethylphenyl)methyl]propanamide

• ChemBase编号: 709199
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCc1c(c(ccc1)C)C
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCc1cccc(c1C)C
• InChI: InChI=1S/C18H23N3O2/c1-12-6-5-7-16(15(12)4)11-19-17(22)8-9-21-14(3)10-13(2)20-18(21)23/h5-7,10H,8-9,11H2,1-4H3,(H,19,22)
• InChIKey: SFQCNILIVOBMLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[(2,3-dimethylphenyl)methyl]propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[(2,3-dimethylphenyl)methyl]propanamide
• 别名: N-(2,3-dimethylbenzyl)-3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.740418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9184624
• LogD (pH = 7.4): 1.9184629
• Log P: 1.9184629
• 摩尔折射率: 92.469 cm^3
• 极化性: 34.442898 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.38
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5