N-[2-(diethylamino)ethyl]-1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N,5-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 585340
• 分子式: C25H32N6O2
• 平均质量: 448.56058
• 单一同位素质量: 448.25867429
• SMILES: c1(c(n(c2nc3c4c(cc(cc4)OC)CCc3cn2)nc1)C)C(=O)N(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccc(cc1CC2)OC)C)CC
• InChI: InChI=1S/C25H32N6O2/c1-6-30(7-2)13-12-29(4)24(32)22-16-27-31(17(22)3)25-26-15-19-9-8-18-14-20(33-5)10-11-21(18)23(19)28-25/h10-11,14-16H,6-9,12-13H2,1-5H3
• InChIKey: KJKZLKOASNYGPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N,5-dimethylpyrazole-4-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N,5-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.27523166
• LogD (pH = 7.4): 1.862498
• Log P: 3.4826756
• 摩尔折射率: 132.0754 cm^3
• 极化性: 50.23684 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.03
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4