4-(furan-3-yl)-6-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 483053
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: C1(=C(NC(=O)NC1c1cocc1)C)C(=O)NCCc1nc2c([nH]1)cccc2C
• Canonical SMILES: O=C1NC(=C(C(N1)c1cocc1)C(=O)NCCc1nc2c([nH]1)cccc2C)C
• InChI: InChI=1S/C20H21N5O3/c1-11-4-3-5-14-17(11)24-15(23-14)6-8-21-19(26)16-12(2)22-20(27)25-18(16)13-7-9-28-10-13/h3-5,7,9-10,18H,6,8H2,1-2H3,(H,21,26)(H,23,24)(H2,22,25,27)
• InChIKey: PTSQMKRWGVSEAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-3-yl)-6-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4-(furan-3-yl)-6-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 4-(3-furyl)-6-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.108522
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 0.51411504
• LogD (pH = 7.4): 0.88751817
• Log P: 0.89557785
• 摩尔折射率: 103.7392 cm^3
• 极化性: 40.182148 Å^3
• 极化表面积: 112.05 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: 4
• 质子供体: 4
• Log P: 2.26
• LOG S: -3.9
• 极化表面积: 112.05 Å^2
• 可自由旋转的化学键: 5