N-(2H-1,3-benzodioxol-5-ylmethyl)-2-methyl-6-oxo-N-(pentan-3-yl)-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 348627
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(C(=O)N(Cc2cc3c(OCO3)cc2)C(CC)CC)c(=O)[nH]c(nc1)C
• Canonical SMILES: CCC(N(C(=O)c1cnc([nH]c1=O)C)Cc1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C19H23N3O4/c1-4-14(5-2)22(19(24)15-9-20-12(3)21-18(15)23)10-13-6-7-16-17(8-13)26-11-25-16/h6-9,14H,4-5,10-11H2,1-3H3,(H,20,21,23)
• InChIKey: GCYSMTDSSBNBAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-methyl-6-oxo-N-(pentan-3-yl)-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-methyl-4-oxo-N-(pentan-3-yl)-3H-pyrimidine-5-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-(1-ethylpropyl)-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.010652
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8845826
• LogD (pH = 7.4): 1.8753989
• Log P: 1.884703
• 摩尔折射率: 95.6345 cm^3
• 极化性: 37.090603 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.25
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 6