4-(furan-3-yl)-6-methyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 847460
• 分子式: C17H18N6O3S
• 平均质量: 386.42822
• 单一同位素质量: 386.11610947
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)C1=C(NC(=O)NC1c1cocc1)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1cocc1)C(=O)NCCc1cn2c(n1)sc(n2)C)C
• InChI: InChI=1S/C17H18N6O3S/c1-9-13(14(21-16(25)19-9)11-4-6-26-8-11)15(24)18-5-3-12-7-23-17(20-12)27-10(2)22-23/h4,6-8,14H,3,5H2,1-2H3,(H,18,24)(H2,19,21,25)
• InChIKey: LQKCRLHKXGVTGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.330643
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.03336144
• LogD (pH = 7.4): 0.03667288
• Log P: 0.036719836
• 摩尔折射率: 119.9301 cm^3
• 极化性: 36.777363 Å^3
• 极化表面积: 113.56 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: 5
• 质子供体: 3
• Log P: 0.69
• LOG S: -2.61
• 极化表面积: 113.56 Å^2
• 可自由旋转的化学键: 5