3-(1H-1,2,3-benzotriazol-5-yl)-1-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]urea

• ChemBase编号: 686988
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: n1nc2c([nH]1)ccc(c2)NC(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(Nc1ccc2c(c1)nn[nH]2)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C17H19N7O/c1-10-12-4-2-3-5-13(12)21-16(19-10)9-18-17(25)20-11-6-7-14-15(8-11)23-24-22-14/h6-8H,2-5,9H2,1H3,(H2,18,20,25)(H,22,23,24)
• InChIKey: JHCQPUBPWRLFSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3-benzotriazol-5-yl)-1-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]urea
• IUPAC传统名: 3-(1H-1,2,3-benzotriazol-5-yl)-1-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]urea
• 别名: N-1H-1,2,3-benzotriazol-5-yl-N'-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 8.607598
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.3199124
• LogD (pH = 7.4): 2.2950125
• Log P: 2.3203828
• 摩尔折射率: 94.932 cm^3
• 极化性: 35.836174 Å^3
• 极化表面积: 108.48 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: 2.25
• LOG S: -3.58
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 3