3-(1H-1,2,3-benzotriazol-5-yl)-1-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}urea

• ChemBase编号: 413623
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: n1nc2c([nH]1)ccc(c2)NC(=O)NCC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)nn[nH]2)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C17H20N8O/c26-17(21-13-4-5-14-15(9-13)23-24-22-14)20-10-12-3-1-8-25(11-12)16-18-6-2-7-19-16/h2,4-7,9,12H,1,3,8,10-11H2,(H2,20,21,26)(H,22,23,24)
• InChIKey: LHIHWHOBMDXCGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3-benzotriazol-5-yl)-1-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}urea
• IUPAC传统名: 3-(1H-1,2,3-benzotriazol-5-yl)-1-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}urea
• 别名: N-1H-1,2,3-benzotriazol-5-yl-N'-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 8.607904
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.6019115
• LogD (pH = 7.4): 1.5790043
• Log P: 1.6044825
• 摩尔折射率: 99.7736 cm^3
• 极化性: 37.215504 Å^3
• 极化表面积: 111.72 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: 1.81
• LOG S: -3.31
• 极化表面积: 111.72 Å^2
• 可自由旋转的化学键: 4