N-[2-(diethylamino)ethyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 759738
• 分子式: C22H27FN6O2
• 平均质量: 426.4871832
• 单一同位素质量: 426.21795235
• SMILES: n1(c(c(cn1)C(=O)NCCN(CC)CC)COC)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccccc1F)C(=O)NCCN(CC)CC
• InChI: InChI=1S/C22H27FN6O2/c1-4-28(5-2)13-12-24-21(30)17-14-26-29(20(17)15-31-3)22-25-11-10-19(27-22)16-8-6-7-9-18(16)23/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,24,30)
• InChIKey: XGPKDVMRKCWXDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazole-4-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-1-[4-(2-fluorophenyl)-2-pyrimidinyl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.024743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.62896144
• LogD (pH = 7.4): 0.94438106
• Log P: 2.5924723
• 摩尔折射率: 118.9466 cm^3
• 极化性: 45.35585 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.03
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6