1-cyclopropyl-4-({[4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}methyl)pyrrolidin-2-one

• ChemBase编号: 647764
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCC1CN(C(=O)C1)C1CC1
• Canonical SMILES: O=C1CC(CN1C1CC1)CNc1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C18H24N6O/c1-11-17(12(2)23(3)22-11)15-6-7-19-18(21-15)20-9-13-8-16(25)24(10-13)14-4-5-14/h6-7,13-14H,4-5,8-10H2,1-3H3,(H,19,20,21)
• InChIKey: ZDSZFPKQTCWTKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-({[4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-({[4-(trimethylpyrazol-4-yl)pyrimidin-2-yl]amino}methyl)pyrrolidin-2-one
• 别名: 1-cyclopropyl-4-({[4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}methyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.509079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.587694
• LogD (pH = 7.4): 0.5911816
• Log P: 0.59122616
• 摩尔折射率: 108.6769 cm^3
• 极化性: 37.210873 Å^3
• 极化表面积: 75.94 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: 1
• Log P: -0.31
• LOG S: -2.73
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5