4-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidin-2-amine

• ChemBase编号: 650804
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: c12c(noc1CCN(c1nc(ncc1)N)C2)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Nc1nccc(n1)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H21N5O/c24-23-25-13-11-20(26-23)28-14-12-19-18(15-28)22(27-29-19)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-11,13,21H,12,14-15H2,(H2,24,25,26)
• InChIKey: INYVYVLFNVYCKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.823837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7614725
• LogD (pH = 7.4): 3.8341782
• Log P: 4.0648036
• 摩尔折射率: 115.4458 cm^3
• 极化性: 42.044975 Å^3
• 极化表面积: 81.07 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: 3.5
• LOG S: -4.99
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 4