N-(1H-1,2,3-benzotriazol-4-yl)-4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxamide

• ChemBase编号: 747213
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: C(=O)(N1CCN(c2cc(ncn2)CC)CC1)Nc1c2nn[nH]c2ccc1
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)C(=O)Nc1cccc2c1nn[nH]2
• InChI: InChI=1S/C17H20N8O/c1-2-12-10-15(19-11-18-12)24-6-8-25(9-7-24)17(26)20-13-4-3-5-14-16(13)22-23-21-14/h3-5,10-11H,2,6-9H2,1H3,(H,20,26)(H,21,22,23)
• InChIKey: HSIPLBSXNCRKHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,2,3-benzotriazol-4-yl)-4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(1H-1,2,3-benzotriazol-4-yl)-4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxamide
• 别名: N-1H-1,2,3-benzotriazol-4-yl-4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.489441
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.442556
• LogD (pH = 7.4): 1.8506439
• Log P: 1.8938922
• 摩尔折射率: 100.136 cm^3
• 极化性: 37.137733 Å^3
• 极化表面积: 102.93 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: 2
• Log P: 0.47
• LOG S: -2.17
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 3