N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 414563
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)NC(Cn1cncc1)C(C)(C)C)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C19H23N5O2/c1-19(2,3)16(10-24-8-7-20-11-24)22-17(25)13-5-6-14-15(9-13)21-12-23(4)18(14)26/h5-9,11-12,16H,10H2,1-4H3,(H,22,25)
• InChIKey: CQCAHFGMYVOHNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-methyl-4-oxoquinazoline-7-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.032393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0799382
• LogD (pH = 7.4): 1.5446519
• Log P: 1.6117322
• 摩尔折射率: 101.5242 cm^3
• 极化性: 37.128254 Å^3
• 极化表面积: 79.59 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: 1
• Log P: 0.79
• LOG S: -2.45
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5