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

• ChemBase编号: 790417
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: c1(nnn(c1)CCC)NC(=O)N(Cc1[nH]c(=O)c2c(n1)cccc2)C
• Canonical SMILES: CCCn1nnc(c1)NC(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C16H19N7O2/c1-3-8-23-10-14(20-21-23)19-16(25)22(2)9-13-17-12-7-5-4-6-11(12)15(24)18-13/h4-7,10H,3,8-9H2,1-2H3,(H,19,25)(H,17,18,24)
• InChIKey: FQIWRZBCHZMSFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.622441
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3198732
• LogD (pH = 7.4): 1.318043
• Log P: 1.3203044
• 摩尔折射率: 107.0684 cm^3
• 极化性: 33.887867 Å^3
• 极化表面积: 104.51 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: 2
• Log P: 0.07
• LOG S: -3.06
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 5