1-tert-butyl-4-[({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}(methyl)amino)methyl]pyrrolidin-2-one

• ChemBase编号: 628066
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c12c(nc(cc2C)C)ncnc1N(CC1CN(C(=O)C1)C(C)(C)C)C
• Canonical SMILES: O=C1CC(CN1C(C)(C)C)CN(c1ncnc2c1c(C)cc(n2)C)C
• InChI: InChI=1S/C19H27N5O/c1-12-7-13(2)22-17-16(12)18(21-11-20-17)23(6)9-14-8-15(25)24(10-14)19(3,4)5/h7,11,14H,8-10H2,1-6H3
• InChIKey: CNJBYTJYYXFZQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-[({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}(methyl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-[({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}(methyl)amino)methyl]pyrrolidin-2-one
• 别名: 1-tert-butyl-4-{[(5,7-dimethylpyrido[2,3-d]pyrimidin-4-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): 2.0573647
• LogD (pH = 7.4): 2.0660305
• Log P: 2.066142
• 摩尔折射率: 101.5916 cm^3
• 极化性: 38.043175 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.2
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4