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

• ChemBase编号: 756625
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)NCCN1CC(CC1)c1ccccc1)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-25-15-24-20-13-17(7-8-19(20)22(25)28)21(27)23-10-12-26-11-9-18(14-26)16-5-3-2-4-6-16/h2-8,13,15,18H,9-12,14H2,1H3,(H,23,27)
• InChIKey: CEKJUKSFBRRMQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-oxo-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: 3-methyl-4-oxo-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]quinazoline-7-carboxamide
• 别名: 3-methyl-4-oxo-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.942325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7876721
• LogD (pH = 7.4): 0.98333204
• Log P: 1.945953
• 摩尔折射率: 111.8979 cm^3
• 极化性: 41.01586 Å^3
• 极化表面积: 65.01 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: 0.99
• LOG S: -2.79
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5