1-[4-({[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}methyl)phenyl]pyrrolidin-2-one

• ChemBase编号: 535041
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: c1(c(nn(c1C)CC)C)c1nc(ncc1)NCc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: CCn1nc(c(c1C)c1ccnc(n1)NCc1ccc(cc1)N1CCCC1=O)C
• InChI: InChI=1S/C22H26N6O/c1-4-28-16(3)21(15(2)26-28)19-11-12-23-22(25-19)24-14-17-7-9-18(10-8-17)27-13-5-6-20(27)29/h7-12H,4-6,13-14H2,1-3H3,(H,23,24,25)
• InChIKey: UJUWAGIDXKTJEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}methyl)phenyl]pyrrolidin-2-one
• IUPAC传统名: 1-[4-({[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)pyrimidin-2-yl]amino}methyl)phenyl]pyrrolidin-2-one
• 别名: 1-[4-({[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-pyrimidinyl]amino}methyl)phenyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.521707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4000068
• LogD (pH = 7.4): 2.4031866
• Log P: 2.4032273
• 摩尔折射率: 126.5063 cm^3
• 极化性: 43.836964 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.43
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6