ethyl 3-({1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazol-4-yl}formamido)propanoate

• ChemBase编号: 349450
• 分子式: C22H25N5O5
• 平均质量: 439.4644
• 单一同位素质量: 439.18556893
• SMILES: n1(c(c(cn1)C(=O)NCCC(=O)OCC)C)c1nc(c2c(ccc(c2)OC)OC)ccn1
• Canonical SMILES: CCOC(=O)CCNC(=O)c1cnn(c1C)c1nccc(n1)c1cc(OC)ccc1OC
• InChI: InChI=1S/C22H25N5O5/c1-5-32-20(28)9-11-23-21(29)17-13-25-27(14(17)2)22-24-10-8-18(26-22)16-12-15(30-3)6-7-19(16)31-4/h6-8,10,12-13H,5,9,11H2,1-4H3,(H,23,29)
• InChIKey: QSLLWPZPQUHARZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-({1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazol-4-yl}formamido)propanoate
• IUPAC传统名: ethyl 3-({1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methylpyrazol-4-yl}formamido)propanoate
• 别名: ethyl N-({1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-5-methyl-1H-pyrazol-4-yl}carbonyl)-beta-alaninate

理论计算性质

JChem

• Acid pKa: 13.58379
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0236397
• LogD (pH = 7.4): 2.0236485
• Log P: 2.023649
• 摩尔折射率: 118.1471 cm^3
• 极化性: 45.54936 Å^3
• 极化表面积: 117.46 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: 9
• 质子供体: 1
• Log P: 1.99
• LOG S: -5.26
• 极化表面积: 117.46 Å^2
• 可自由旋转的化学键: 6