2-methyl-5-[(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

• ChemBase编号: 757704
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: Cc1nn2c(n1)nc(cc2O)CN1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H28N6O/c1-14(2)16-6-8-17(9-7-16)23-18-5-4-10-26(12-18)13-19-11-20(28)27-21(24-19)22-15(3)25-27/h6-9,11,14,18,23,28H,4-5,10,12-13H2,1-3H3
• InChIKey: ZMEVHLAZOWSENL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• IUPAC传统名: 5-({3-[(4-isopropylphenyl)amino]piperidin-1-yl}methyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• 别名: 5-({3-[(4-isopropylphenyl)amino]-1-piperidinyl}methyl)-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

理论计算性质

JChem

• Acid pKa: 7.6022744
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3755958
• LogD (pH = 7.4): 3.4338992
• Log P: 3.4276257
• 摩尔折射率: 123.1688 cm^3
• 极化性: 41.91136 Å^3
• 极化表面积: 78.58 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: 2
• Log P: 2.52
• LOG S: -3.12
• 极化表面积: 78.58 Å^2
• 可自由旋转的化学键: 5