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

• ChemBase编号: 482134
• 分子式: C17H22N6O4
• 平均质量: 374.39438
• 单一同位素质量: 374.17025321
• SMILES: C1(=C(NC(=O)NC1c1cocc1)C)C(=O)N(Cc1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1CN(C(=O)C1=C(C)NC(=O)NC1c1cocc1)C
• InChI: InChI=1S/C17H22N6O4/c1-11-14(15(20-17(25)19-11)12-4-6-27-9-12)16(24)22(2)8-13-21-18-10-23(13)5-7-26-3/h4,6,9-10,15H,5,7-8H2,1-3H3,(H2,19,20,25)
• InChIKey: LZPRKEIHCFBGBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.433746
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8197738
• LogD (pH = 7.4): -1.8196645
• Log P: -1.8196595
• 摩尔折射率: 99.096 cm^3
• 极化性: 36.303715 Å^3
• 极化表面积: 114.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.92
• 极化表面积: 114.52 Å^2
• 可自由旋转的化学键: 7