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

• ChemBase编号: 789510
• 分子式: C25H32N6O2
• 平均质量: 448.56058
• 单一同位素质量: 448.25867429
• SMILES: n1(c(c(cn1)C(=O)NCC(CN(C)C)(C)C)COC)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CC2)C(=O)NCC(CN(C)C)(C)C
• InChI: InChI=1S/C25H32N6O2/c1-25(2,16-30(3)4)15-27-23(32)20-13-28-31(21(20)14-33-5)24-26-12-18-11-10-17-8-6-7-9-19(17)22(18)29-24/h6-9,12-13H,10-11,14-16H2,1-5H3,(H,27,32)
• InChIKey: ISMRUEIMUUPSGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.034376
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.2456093E-5
• LogD (pH = 7.4): 1.4175218
• Log P: 3.3309062
• 摩尔折射率: 131.1379 cm^3
• 极化性: 50.329693 Å^3
• 极化表面积: 85.17 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: 1
• Log P: 3.05
• LOG S: -4.5
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6