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

• ChemBase编号: 434420
• 分子式: C24H23N5O
• 平均质量: 397.47232
• 单一同位素质量: 397.19026038
• SMILES: c12c(noc2CCN(c2nc(nc(c2)C)N)C1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H23N5O/c1-16-14-21(27-24(25)26-16)29-13-12-20-19(15-29)23(28-30-20)22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,14,22H,12-13,15H2,1H3,(H2,25,26,27)
• InChIKey: CWUKIHLMEJPODQ-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]-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-methylpyrimidin-2-amine
• 别名: 4-[3-(diphenylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.015142
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3625932
• LogD (pH = 7.4): 3.5215976
• Log P: 4.196174
• 摩尔折射率: 120.0373 cm^3
• 极化性: 43.809032 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: 3.96
• LOG S: -5.48
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 4