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

• ChemBase编号: 425294
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(nc(c2c(n1)cccc2)C)N(CC1CN(C(=O)C1)C(C)(C)C)C
• Canonical SMILES: O=C1CC(CN1C(C)(C)C)CN(c1nc(C)c2c(n1)cccc2)C
• InChI: InChI=1S/C19H26N4O/c1-13-15-8-6-7-9-16(15)21-18(20-13)22(5)11-14-10-17(24)23(12-14)19(2,3)4/h6-9,14H,10-12H2,1-5H3
• InChIKey: MRLVHWXERQPNIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4847007
• LogD (pH = 7.4): 2.5291195
• Log P: 2.529717
• 摩尔折射率: 96.767 cm^3
• 极化性: 37.855774 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.7
• LOG S: -3.89
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4