3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]urea

• ChemBase编号: 477872
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCc1[nH]c(=O)c2c(n1)cccc2
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C(C)C)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C16H19N7O2/c1-9(2)23-10(3)18-15(22-23)21-16(25)17-8-13-19-12-7-5-4-6-11(12)14(24)20-13/h4-7,9H,8H2,1-3H3,(H,19,20,24)(H2,17,21,22,25)
• InChIKey: WLICWCUMVDDQBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]urea
• IUPAC传统名: 3-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
• 别名: N-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)-N'-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 9.648408
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8919697
• LogD (pH = 7.4): 0.8903136
• Log P: 0.89243037
• 摩尔折射率: 106.9568 cm^3
• 极化性: 33.80753 Å^3
• 极化表面积: 113.3 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: 5
• 质子供体: 3
• Log P: 0.76
• LOG S: -2.34
• 极化表面积: 117.59 Å^2
• 可自由旋转的化学键: 4