N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 583721
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N(Cc1cn(nc1)CC)CCOC)cc2
• Canonical SMILES: COCCN(C(=O)c1ccc2c(c1)ncn(c2=O)C)Cc1cnn(c1)CC
• InChI: InChI=1S/C19H23N5O3/c1-4-24-12-14(10-21-24)11-23(7-8-27-3)18(25)15-5-6-16-17(9-15)20-13-22(2)19(16)26/h5-6,9-10,12-13H,4,7-8,11H2,1-3H3
• InChIKey: NQFVJXAOKFEILG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)-3-methyl-4-oxoquinazoline-7-carboxamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7081602
• LogD (pH = 7.4): 0.70857066
• Log P: 0.7085759
• 摩尔折射率: 115.976 cm^3
• 极化性: 37.75906 Å^3
• 极化表面积: 80.03 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: 5
• 质子供体: 0
• Log P: -0.81
• LOG S: -2.51
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 7