1-tert-butyl-4-({[6-(dimethylamino)pyrimidin-4-yl](methyl)amino}methyl)pyrrolidin-2-one

• ChemBase编号: 630344
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: N1(C(=O)CC(C1)CN(c1cc(ncn1)N(C)C)C)C(C)(C)C
• Canonical SMILES: O=C1CC(CN1C(C)(C)C)CN(c1ncnc(c1)N(C)C)C
• InChI: InChI=1S/C16H27N5O/c1-16(2,3)21-10-12(7-15(21)22)9-20(6)14-8-13(19(4)5)17-11-18-14/h8,11-12H,7,9-10H2,1-6H3
• InChIKey: ACKFYCRXOWNRNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-({[6-(dimethylamino)pyrimidin-4-yl](methyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-({[6-(dimethylamino)pyrimidin-4-yl](methyl)amino}methyl)pyrrolidin-2-one
• 别名: 1-tert-butyl-4-{[[6-(dimethylamino)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): 0.25138673
• LogD (pH = 7.4): 1.4975394
• Log P: 1.6411927
• 摩尔折射率: 91.2069 cm^3
• 极化性: 33.392033 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.54
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5