N-{2-[benzyl(methyl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl}-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 381508
• 分子式: C22H26N6O2
• 平均质量: 406.48084
• 单一同位素质量: 406.2117241
• SMILES: c1(cc(=O)[nH][nH]1)C(=O)NC1c2c(nc(nc2)N(Cc2ccccc2)C)CC(C1)(C)C
• Canonical SMILES: CN(c1ncc2c(n1)CC(CC2NC(=O)c1[nH][nH]c(=O)c1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C22H26N6O2/c1-22(2)10-17(24-20(30)16-9-19(29)27-26-16)15-12-23-21(25-18(15)11-22)28(3)13-14-7-5-4-6-8-14/h4-9,12,17H,10-11,13H2,1-3H3,(H,24,30)(H2,26,27,29)
• InChIKey: FTFUASUPKVCITL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[benzyl(methyl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl}-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{2-[benzyl(methyl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl}-5-oxo-1,2-dihydropyrazole-3-carboxamide
• 别名: N-{2-[benzyl(methyl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl}-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 4.974917
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.424042
• LogD (pH = 7.4): 0.7989036
• Log P: 1.8195801
• 摩尔折射率: 126.7116 cm^3
• 极化性: 43.152325 Å^3
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.94
• LOG S: -4.67
• 极化表面积: 106.77 Å^2
• 可自由旋转的化学键: 5