N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 831897
• 分子式: C25H32N6O2
• 平均质量: 448.56058
• 单一同位素质量: 448.25867429
• SMILES: n1(c2nc3c4c(CCc3cn2)ccc(c4)OC)c(c(cn1)C(=O)NCC(CN(C)C)(C)C)C
• Canonical SMILES: COc1ccc2c(c1)c1nc(ncc1CC2)n1ncc(c1C)C(=O)NCC(CN(C)C)(C)C
• InChI: InChI=1S/C25H32N6O2/c1-16-21(23(32)27-14-25(2,3)15-30(4)5)13-28-31(16)24-26-12-18-8-7-17-9-10-19(33-6)11-20(17)22(18)29-24/h9-13H,7-8,14-15H2,1-6H3,(H,27,32)
• InChIKey: QAIPYOZOBSBIBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methylpyrazole-4-carboxamide
• 别名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.58309
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.24605128
• LogD (pH = 7.4): 1.6636319
• Log P: 3.5770183
• 摩尔折射率: 131.3062 cm^3
• 极化性: 50.2397 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.88
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5