1-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-3-[2-(propan-2-yl)-1H-1,3-benzodiazol-5-yl]urea

• ChemBase编号: 444681
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c([nH]c2c1cc(NC(=O)NCCc1[nH]c(=O)cc(n1)C)cc2)C(C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)nc([nH]2)C(C)C)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H22N6O2/c1-10(2)17-22-13-5-4-12(9-14(13)23-17)21-18(26)19-7-6-15-20-11(3)8-16(25)24-15/h4-5,8-10H,6-7H2,1-3H3,(H,22,23)(H2,19,21,26)(H,20,24,25)
• InChIKey: QWQQLQHUNQGOEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-3-[2-(propan-2-yl)-1H-1,3-benzodiazol-5-yl]urea
• IUPAC传统名: 3-(2-isopropyl-1H-1,3-benzodiazol-5-yl)-1-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]urea
• 别名: N-(2-isopropyl-1H-benzimidazol-5-yl)-N'-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 9.246945
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.7989416
• LogD (pH = 7.4): 1.3626484
• Log P: 1.3852623
• 摩尔折射率: 100.3561 cm^3
• 极化性: 38.119316 Å^3
• 极化表面积: 111.27 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: 4
• 质子供体: 4
• Log P: 1.26
• LOG S: -2.86
• 极化表面积: 115.56 Å^2
• 可自由旋转的化学键: 5