N-[(3S,5S)-5-(ethylcarbamoyl)-1-(propan-2-yl)pyrrolidin-3-yl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase编号: 755268
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N[C@H]1C[C@H](N(C1)C(C)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(C)C)NC(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C19H25N5O3/c1-4-20-18(26)15-9-12(10-24(15)11(2)3)21-19(27)16-22-14-8-6-5-7-13(14)17(25)23-16/h5-8,11-12,15H,4,9-10H2,1-3H3,(H,20,26)(H,21,27)(H,22,23,25)/t12-,15-/m0/s1
• InChIKey: VQKVPEXHCFEIMD-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(propan-2-yl)pyrrolidin-3-yl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-isopropylpyrrolidin-3-yl]-4-oxo-3H-quinazoline-2-carboxamide
• 别名: N-{(3S,5S)-5-[(ethylamino)carbonyl]-1-isopropylpyrrolidin-3-yl}-4-oxo-3,4-dihydroquinazoline-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 7.893261
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3565316
• LogD (pH = 7.4): 0.012100892
• Log P: -0.05303411
• 摩尔折射率: 102.9542 cm^3
• 极化性: 38.487183 Å^3
• 极化表面积: 102.9 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: 5
• 质子供体: 3
• Log P: 0.37
• LOG S: -2.22
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 5