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

• ChemBase编号: 775882
• 分子式: C19H19N7O3
• 平均质量: 393.39926
• 单一同位素质量: 393.1549375
• SMILES: C1(=C(NC(=O)NC1c1cocc1)C)C(=O)NCCc1nc(n[nH]1)c1ccncc1
• Canonical SMILES: O=C1NC(=C(C(N1)c1cocc1)C(=O)NCCc1[nH]nc(n1)c1ccncc1)C
• InChI: InChI=1S/C19H19N7O3/c1-11-15(16(24-19(28)22-11)13-5-9-29-10-13)18(27)21-8-4-14-23-17(26-25-14)12-2-6-20-7-3-12/h2-3,5-7,9-10,16H,4,8H2,1H3,(H,21,27)(H2,22,24,28)(H,23,25,26)
• InChIKey: OEXPVFMSRZIVMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.484476
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.06562228
• LogD (pH = 7.4): -0.09736192
• Log P: -0.06399389
• 摩尔折射率: 115.9032 cm^3
• 极化性: 39.459885 Å^3
• 极化表面积: 137.83 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: 6
• 质子供体: 4
• Log P: 0.76
• LOG S: -2.72
• 极化表面积: 137.83 Å^2
• 可自由旋转的化学键: 6