13-(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)-4,6-dimethyl-3,7,8,10-tetraazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one

• ChemBase编号: 568214
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c12c3c(nn1c(cc(n2)C)C)NC(=O)CC3c1c(n(nc1C)C(C)(C)C)C
• Canonical SMILES: O=C1Nc2nn3c(c2C(C1)c1c(C)nn(c1C)C(C)(C)C)nc(cc3C)C
• InChI: InChI=1S/C20H26N6O/c1-10-8-11(2)25-19(21-10)17-14(9-15(27)22-18(17)24-25)16-12(3)23-26(13(16)4)20(5,6)7/h8,14H,9H2,1-7H3,(H,22,24,27)
• InChIKey: WUWNKGMSIPTBGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.371947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3534455
• LogD (pH = 7.4): 2.3552415
• Log P: 2.355309
• 摩尔折射率: 129.05 cm^3
• 极化性: 39.125107 Å^3
• 极化表面积: 77.11 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: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.33
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 2