3-(2-methyl-2H-1,2,3-benzotriazol-4-yl)-1-[1-(pyrimidin-2-yl)piperidin-3-yl]urea

• ChemBase编号: 829539
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: c12nn(nc1cccc2NC(=O)NC1CN(c2ncccn2)CCC1)C
• Canonical SMILES: O=C(Nc1cccc2c1nn(n2)C)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C17H20N8O/c1-24-22-14-7-2-6-13(15(14)23-24)21-17(26)20-12-5-3-10-25(11-12)16-18-8-4-9-19-16/h2,4,6-9,12H,3,5,10-11H2,1H3,(H2,20,21,26)
• InChIKey: XKJQVEUOZQRIFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-2H-1,2,3-benzotriazol-4-yl)-1-[1-(pyrimidin-2-yl)piperidin-3-yl]urea
• IUPAC传统名: 3-(2-methyl-1,2,3-benzotriazol-4-yl)-1-[1-(pyrimidin-2-yl)piperidin-3-yl]urea
• 别名: N-(2-methyl-2H-1,2,3-benzotriazol-4-yl)-N'-(1-pyrimidin-2-ylpiperidin-3-yl)urea

理论计算性质

Provided by Chembridge

• Log P: 1.84
• LOG S: -3.34
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 110.3717 cm^3
• 极化性: 37.13665 Å^3
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.488014
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7428571
• LogD (pH = 7.4): 1.7449679
• Log P: 1.745029