N-[(3,5-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 337499
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: c1(C(=O)N(Cc2cc(cc(c2)OC)OC)C(COC)C)c(=O)[nH]c(nc1)C
• Canonical SMILES: COCC(N(C(=O)c1cnc([nH]c1=O)C)Cc1cc(OC)cc(c1)OC)C
• InChI: InChI=1S/C19H25N3O5/c1-12(11-25-3)22(19(24)17-9-20-13(2)21-18(17)23)10-14-6-15(26-4)8-16(7-14)27-5/h6-9,12H,10-11H2,1-5H3,(H,20,21,23)
• InChIKey: XKAXQKRLKFODJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(3,5-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-2-methyl-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-(3,5-dimethoxybenzyl)-N-(2-methoxy-1-methylethyl)-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.49717897
• LogD (pH = 7.4): 0.48799413
• Log P: 0.49729875
• 摩尔折射率: 100.0409 cm^3
• 极化性: 38.53152 Å^3
• 极化表面积: 89.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 9.010628

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.54
• 极化表面积: 93.75 Å^2
• 可自由旋转的化学键: 8