2-methyl-6-[4-(2-phenylethyl)piperidine-1-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 858970
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n12c(nc(n2)C)[nH]cc(c1=O)C(=O)N1CCC(CC1)CCc1ccccc1
• Canonical SMILES: O=C(c1c[nH]c2n(c1=O)nc(n2)C)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-14-22-20-21-13-17(19(27)25(20)23-14)18(26)24-11-9-16(10-12-24)8-7-15-5-3-2-4-6-15/h2-6,13,16H,7-12H2,1H3,(H,21,22,23)
• InChIKey: KYHMYAYVZWBRDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[4-(2-phenylethyl)piperidine-1-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-[4-(2-phenylethyl)piperidine-1-carbonyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 2-methyl-6-{[4-(2-phenylethyl)-1-piperidinyl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 9.970907
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3012378
• LogD (pH = 7.4): 3.300129
• Log P: 3.3012533
• 摩尔折射率: 104.5229 cm^3
• 极化性: 38.507996 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.68
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 4