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

• ChemBase编号: 547019
• 分子式: C13H12N6O2S
• 平均质量: 316.33838
• 单一同位素质量: 316.07424465
• SMILES: n1c(NC(=O)NCc2[nH]c(=O)c3c(n2)cccc3)snc1C
• Canonical SMILES: O=C(Nc1snc(n1)C)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C13H12N6O2S/c1-7-15-13(22-19-7)18-12(21)14-6-10-16-9-5-3-2-4-8(9)11(20)17-10/h2-5H,6H2,1H3,(H,16,17,20)(H2,14,15,18,19,21)
• InChIKey: XVSBLSVRTAQNNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.557803
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0087479
• LogD (pH = 7.4): 1.0064844
• Log P: 1.0092138
• 摩尔折射率: 84.4446 cm^3
• 极化性: 29.432438 Å^3
• 极化表面积: 108.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.26
• LOG S: -3.04
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 3