ethyl 2-(1-{5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-1H-pyrazol-4-yl}-N-methylformamido)acetate

• ChemBase编号: 745996
• 分子式: C22H25N5O3S
• 平均质量: 439.5306
• 单一同位素质量: 439.16781069
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C1CC1)C(=O)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C)C
• InChI: InChI=1S/C22H25N5O3S/c1-5-30-19(28)12-26(4)21(29)17-11-24-27(20(17)15-6-7-15)22-23-9-8-18(25-22)16-10-13(2)31-14(16)3/h8-11,15H,5-7,12H2,1-4H3
• InChIKey: KXNRXDQGGCJAGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-1H-pyrazol-4-yl}-N-methylformamido)acetate
• IUPAC传统名: ethyl 2-(1-{5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl}-N-methylformamido)acetate
• 别名: ethyl N-({5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-N-methylglycinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.821581
• LogD (pH = 7.4): 3.8215876
• Log P: 3.8215876
• 摩尔折射率: 119.8298 cm^3
• 极化性: 45.640774 Å^3
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.4
• LOG S: -5.98
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 6