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

• ChemBase编号: 622357
• 分子式: C17H25F3N4O
• 平均质量: 358.4018096
• 单一同位素质量: 358.1980461
• SMILES: N1(C(=O)CC(C1)CN(c1nc(ccn1)CCC(F)(F)F)C)C(C)(C)C
• Canonical SMILES: O=C1CC(CN1C(C)(C)C)CN(c1nccc(n1)CCC(F)(F)F)C
• InChI: InChI=1S/C17H25F3N4O/c1-16(2,3)24-11-12(9-14(24)25)10-23(4)15-21-8-6-13(22-15)5-7-17(18,19)20/h6,8,12H,5,7,9-11H2,1-4H3
• InChIKey: DWFLCUJNXUQJBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-({methyl[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-({methyl[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)pyrrolidin-2-one
• 别名: 1-tert-butyl-4-({methyl[4-(3,3,3-trifluoropropyl)pyrimidin-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): 2.478637
• LogD (pH = 7.4): 2.4895153
• Log P: 2.489656
• 摩尔折射率: 90.7 cm^3
• 极化性: 33.319115 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.14
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6