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

• ChemBase编号: 555306
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: c12c(noc1CCN(C2)c1cc(ncn1)N)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Nc1ncnc(c1)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H21N5O/c24-20-13-21(26-15-25-20)28-12-11-19-18(14-28)23(27-29-19)22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,13,15,22H,11-12,14H2,(H2,24,25,26)
• InChIKey: YAIRWPUCYIZLKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4711885
• LogD (pH = 7.4): 3.780792
• Log P: 3.9804754
• 摩尔折射率: 115.8133 cm^3
• 极化性: 42.040874 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: 3.47
• LOG S: -4.96
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 4