1-(4-methylquinazolin-2-yl)-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 366461
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(N2C(C(=O)N[C@H](c3ccccc3)C)CCC2)nc(c2c(n1)cccc2)C
• Canonical SMILES: C[C@@H](c1ccccc1)NC(=O)C1CCCN1c1nc(C)c2c(n1)cccc2
• InChI: InChI=1S/C22H24N4O/c1-15(17-9-4-3-5-10-17)23-21(27)20-13-8-14-26(20)22-24-16(2)18-11-6-7-12-19(18)25-22/h3-7,9-12,15,20H,8,13-14H2,1-2H3,(H,23,27)/t15-,20?/m0/s1
• InChIKey: PJYXVJXXLOBASY-OOJLDXBWSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylquinazolin-2-yl)-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(4-methylquinazolin-2-yl)-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide
• 别名: 1-(4-methyl-2-quinazolinyl)-N-[(1S*)-1-phenylethyl]-2-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.141417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9652283
• LogD (pH = 7.4): 3.996369
• Log P: 3.9967813
• 摩尔折射率: 106.8878 cm^3
• 极化性: 41.93917 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.13
• LOG S: -5.88
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4