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

• ChemBase编号: 620956
• 分子式: C18H20F2N6O
• 平均质量: 374.3878064
• 单一同位素质量: 374.16666573
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Cc1nn2c(n1)nc(cc2O)CN1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H20F2N6O/c1-11-21-18-23-14(8-17(27)26(18)24-11)10-25-6-2-3-13(9-25)22-12-4-5-15(19)16(20)7-12/h4-5,7-8,13,22,27H,2-3,6,9-10H2,1H3
• InChIKey: PFDOMHGBANDFCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• IUPAC传统名: 5-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• 别名: 5-({3-[(3,4-difluorophenyl)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: 7.600518
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7216865
• LogD (pH = 7.4): 2.5310144
• Log P: 2.5749426
• 摩尔折射率: 109.4108 cm^3
• 极化性: 35.900707 Å^3
• 极化表面积: 78.58 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: 2
• Log P: 2.03
• LOG S: -2.65
• 极化表面积: 78.58 Å^2
• 可自由旋转的化学键: 4