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

• ChemBase编号: 864067
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1cc(=O)n2c([nH]1)ncn2)CCc1ccccc1
• InChI: InChI=1S/C20H26N6O/c1-24(11-9-16-6-3-2-4-7-16)18-8-5-10-25(14-18)13-17-12-19(27)26-20(23-17)21-15-22-26/h2-4,6-7,12,15,18H,5,8-11,13-14H2,1H3,(H,21,22,23)
• InChIKey: PQKUTFBDOKTSBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0634918
• LogD (pH = 7.4): 0.15921943
• Log P: 2.0878782
• 摩尔折射率: 109.9085 cm^3
• 极化性: 40.41597 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.486971

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.87
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 6