2-cyclopropyl-6-{[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyrimidin-4-ol

• ChemBase编号: 694191
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c12c(noc1CCN(C2)Cc1nc(nc(c1)O)C1CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)Cc1cc(O)nc(n1)C1CC1
• InChI: InChI=1S/C21H22N4O3/c1-27-16-4-2-3-14(9-16)20-17-12-25(8-7-18(17)28-24-20)11-15-10-19(26)23-21(22-15)13-5-6-13/h2-4,9-10,13H,5-8,11-12H2,1H3,(H,22,23,26)
• InChIKey: YFEDGPOLIQIRIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-6-{[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyrimidin-4-ol
• IUPAC传统名: 2-cyclopropyl-6-{[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyrimidin-4-ol
• 别名: 2-cyclopropyl-6-{[3-(3-methoxyphenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.9058075
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9991214
• LogD (pH = 7.4): 3.441311
• Log P: 3.451238
• 摩尔折射率: 105.6403 cm^3
• 极化性: 40.98845 Å^3
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.04
• LOG S: -0.98
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 5