N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-1,5-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 728293
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(nn(c(c1)C)C)C(=O)NC1c2c(nc(nc2)N2CCOCC2)CC(C1)(C)C
• Canonical SMILES: O=C(c1nn(c(c1)C)C)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C20H28N6O2/c1-13-9-15(24-25(13)4)18(27)22-16-10-20(2,3)11-17-14(16)12-21-19(23-17)26-5-7-28-8-6-26/h9,12,16H,5-8,10-11H2,1-4H3,(H,22,27)
• InChIKey: ISGQOAALPKZHNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-1,5-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]-1,5-dimethylpyrazole-3-carboxamide
• 别名: N-[7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]-1,5-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.994561
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8751471
• LogD (pH = 7.4): 1.87984
• Log P: 1.8799012
• 摩尔折射率: 119.2219 cm^3
• 极化性: 40.052265 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.9
• LOG S: -5.72
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 3