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

• ChemBase编号: 504311
• 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)N(Cc1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1cocc1)C(=O)N(Cc1nc2c([nH]1)ccc(c2)C)C)C
• InChI: InChI=1S/C20H21N5O3/c1-11-4-5-14-15(8-11)23-16(22-14)9-25(3)19(26)17-12(2)21-20(27)24-18(17)13-6-7-28-10-13/h4-8,10,18H,9H2,1-3H3,(H,22,23)(H2,21,24,27)
• InChIKey: GAOMZWNPWAABFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.677489
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.6103471
• LogD (pH = 7.4): 0.8773279
• Log P: 0.8822412
• 摩尔折射率: 103.9365 cm^3
• 极化性: 40.179615 Å^3
• 极化表面积: 103.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.15
• LOG S: -3.8
• 极化表面积: 103.26 Å^2
• 可自由旋转的化学键: 4