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

• ChemBase编号: 732878
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n12c(nc(n2)C)[nH]cc(c1=O)C(=O)N1CCC(CC1)Oc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1c[nH]c2n(c1=O)nc(n2)C
• InChI: InChI=1S/C19H21N5O3/c1-12-3-5-14(6-4-12)27-15-7-9-23(10-8-15)17(25)16-11-20-19-21-13(2)22-24(19)18(16)26/h3-6,11,15H,7-10H2,1-2H3,(H,20,21,22)
• InChIKey: DVTOPGMMXCDMQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.970843
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.332113
• LogD (pH = 7.4): 2.3310053
• Log P: 2.33213
• 摩尔折射率: 101.5607 cm^3
• 极化性: 37.373737 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.04
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3