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

• ChemBase编号: 747268
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c12c(noc2CCN(c2nc(N3CC(CC3)O)ccn2)C1)c1ccccc1
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c26-15-7-10-24(12-15)18-6-9-21-20(22-18)25-11-8-17-16(13-25)19(23-27-17)14-4-2-1-3-5-14/h1-6,9,15,26H,7-8,10-13H2
• InChIKey: KQGRIQYWAKAYDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.829905
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5268673
• LogD (pH = 7.4): 2.5473466
• Log P: 2.650449
• 摩尔折射率: 104.8142 cm^3
• 极化性: 39.310905 Å^3
• 极化表面积: 78.52 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: 1.68
• LOG S: -3.28
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 3