1-tert-butyl-4-{[(7-methoxy-4-methylquinazolin-2-yl)(methyl)amino]methyl}pyrrolidin-2-one

• ChemBase编号: 351907
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N(CC1CN(C(=O)C1)C(C)(C)C)C
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N(CC1CC(=O)N(C1)C(C)(C)C)C
• InChI: InChI=1S/C20H28N4O2/c1-13-16-8-7-15(26-6)10-17(16)22-19(21-13)23(5)11-14-9-18(25)24(12-14)20(2,3)4/h7-8,10,14H,9,11-12H2,1-6H3
• InChIKey: ZJBQHEYRRGIWOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-{[(7-methoxy-4-methylquinazolin-2-yl)(methyl)amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-{[(7-methoxy-4-methylquinazolin-2-yl)(methyl)amino]methyl}pyrrolidin-2-one
• 别名: 1-tert-butyl-4-{[(7-methoxy-4-methylquinazolin-2-yl)(methyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1775331
• LogD (pH = 7.4): 2.3689473
• Log P: 2.3720458
• 摩尔折射率: 103.2302 cm^3
• 极化性: 40.35893 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 2.61
• LOG S: -4.03
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5