2-({2-amino-6-[4-(1H-1,2,3-benzotriazol-1-yl)piperidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 711722
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: n1n(c2c(n1)cccc2)C1CCN(c2nc(nc(c2)NCCO)N)CC1
• Canonical SMILES: OCCNc1cc(nc(n1)N)N1CCC(CC1)n1nnc2c1cccc2
• InChI: InChI=1S/C17H22N8O/c18-17-20-15(19-7-10-26)11-16(21-17)24-8-5-12(6-9-24)25-14-4-2-1-3-13(14)22-23-25/h1-4,11-12,26H,5-10H2,(H3,18,19,20,21)
• InChIKey: QVOKHIHZNRZBOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-amino-6-[4-(1H-1,2,3-benzotriazol-1-yl)piperidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({2-amino-6-[4-(1,2,3-benzotriazol-1-yl)piperidin-1-yl]pyrimidin-4-yl}amino)ethanol
• 别名: 2-({2-amino-6-[4-(1H-1,2,3-benzotriazol-1-yl)piperidin-1-yl]pyrimidin-4-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.571211
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.1504667
• LogD (pH = 7.4): 1.0960828
• Log P: 1.2408254
• 摩尔折射率: 113.6475 cm^3
• 极化性: 37.69307 Å^3
• 极化表面积: 118.01 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: 3
• Log P: 1.56
• LOG S: -3.12
• 极化表面积: 118.01 Å^2
• 可自由旋转的化学键: 5