N-[(2-methylphenyl)methyl]-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 353442
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(N2C(C(=O)NCc3c(C)cccc3)CCC2)nc(c2c(n1)cccc2)C
• Canonical SMILES: O=C(C1CCCN1c1nc(C)c2c(n1)cccc2)NCc1ccccc1C
• InChI: InChI=1S/C22H24N4O/c1-15-8-3-4-9-17(15)14-23-21(27)20-12-7-13-26(20)22-24-16(2)18-10-5-6-11-19(18)25-22/h3-6,8-11,20H,7,12-14H2,1-2H3,(H,23,27)
• InChIKey: YLMGOWGDKFSXLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methylphenyl)methyl]-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[(2-methylphenyl)methyl]-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• 别名: N-(2-methylbenzyl)-1-(4-methyl-2-quinazolinyl)prolinamide

理论计算性质

JChem

• Acid pKa: 15.26434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0620747
• LogD (pH = 7.4): 4.0932155
• Log P: 4.0936275
• 摩尔折射率: 107.5102 cm^3
• 极化性: 41.860325 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: 4.27
• LOG S: -5.13
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4