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

• ChemBase编号: 613682
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCC1CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNc1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C18H26N6O2/c1-12-17(13(2)23(3)22-12)15-5-6-19-18(21-15)20-10-14-9-16(25)24(11-14)7-8-26-4/h5-6,14H,7-11H2,1-4H3,(H,19,20,21)
• InChIKey: SUAUQUJNDZSUPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-4-({[4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-methoxyethyl)-4-({[4-(trimethylpyrazol-4-yl)pyrimidin-2-yl]amino}methyl)pyrrolidin-2-one
• 别名: 1-(2-methoxyethyl)-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: 15.509088
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.07515394
• LogD (pH = 7.4): 0.07864153
• Log P: 0.07868611
• 摩尔折射率: 112.5092 cm^3
• 极化性: 38.637794 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.27
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7