N-{[2-(1-methyl-1H-imidazol-4-yl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxamide

• ChemBase编号: 612451
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1(c2ncn(c2)C)[nH]c(=O)cc(n1)CNC(=O)c1sc2c(c1)CCCCC2
• Canonical SMILES: Cn1cnc(c1)c1nc(CNC(=O)c2cc3c(s2)CCCCC3)cc(=O)[nH]1
• InChI: InChI=1S/C19H21N5O2S/c1-24-10-14(21-11-24)18-22-13(8-17(25)23-18)9-20-19(26)16-7-12-5-3-2-4-6-15(12)27-16/h7-8,10-11H,2-6,9H2,1H3,(H,20,26)(H,22,23,25)
• InChIKey: BVGRLFMCQJVPQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1-methyl-1H-imidazol-4-yl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxamide
• IUPAC传统名: N-{[2-(1-methylimidazol-4-yl)-6-oxo-1H-pyrimidin-4-yl]methyl}-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxamide
• 别名: N-{[2-(1-methyl-1H-imidazol-4-yl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.701345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4872131
• LogD (pH = 7.4): 2.4807165
• Log P: 2.4995925
• 摩尔折射率: 105.5455 cm^3
• 极化性: 38.54082 Å^3
• 极化表面积: 88.38 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: 2
• Log P: 1.62
• LOG S: -3.38
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4