6-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 483921
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n12c(=O)c(C(=O)N3CC(c4n(ccn4)CC4CCC4)CCC3)c[nH]c1ncn2
• Canonical SMILES: O=C(c1c[nH]c2n(c1=O)ncn2)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C19H23N7O2/c27-17(15-9-21-19-22-12-23-26(19)18(15)28)25-7-2-5-14(11-25)16-20-6-8-24(16)10-13-3-1-4-13/h6,8-9,12-14H,1-5,7,10-11H2,(H,21,22,23)
• InChIKey: OCHXMXHVJCUTQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 6-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 6-({3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 9.9446745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4540324
• LogD (pH = 7.4): 1.0907255
• Log P: 1.1206849
• 摩尔折射率: 104.3883 cm^3
• 极化性: 38.40435 Å^3
• 极化表面积: 97.94 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: 1
• Log P: 0.11
• LOG S: -3.38
• 极化表面积: 101.18 Å^2
• 可自由旋转的化学键: 4