4,6-dimethyl-13-(3-phenyl-1,2-oxazol-5-yl)-3,7,8,10-tetraazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one

• ChemBase编号: 552924
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: c12c3c(nn1c(cc(n2)C)C)NC(=O)CC3c1cc(no1)c1ccccc1
• Canonical SMILES: O=C1Nc2nn3c(c2C(C1)c1onc(c1)c1ccccc1)nc(cc3C)C
• InChI: InChI=1S/C20H17N5O2/c1-11-8-12(2)25-20(21-11)18-14(9-17(26)22-19(18)23-25)16-10-15(24-27-16)13-6-4-3-5-7-13/h3-8,10,14H,9H2,1-2H3,(H,22,23,26)
• InChIKey: TUFXHSRYJIIPKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-13-(3-phenyl-1,2-oxazol-5-yl)-3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8-tetraen-11-one
• IUPAC传统名: 4,6-dimethyl-13-(3-phenyl-1,2-oxazol-5-yl)-3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8-tetraen-11-one
• 别名: 2,4-dimethyl-10-(3-phenylisoxazol-5-yl)-9,10-dihydropyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-8(7H)-one

理论计算性质

JChem

• Acid pKa: 11.365477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.782222
• LogD (pH = 7.4): 2.7821815
• Log P: 2.7822263
• 摩尔折射率: 112.7605 cm^3
• 极化性: 38.430252 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.52
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 2