N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 728659
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: n1n(c(c(c1C)CCNC(=O)c1c(nc(nc1)c1sccc1)O)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1cnc(nc1O)c1cccs1)C
• InChI: InChI=1S/C18H21N5O2S/c1-4-23-12(3)13(11(2)22-23)7-8-19-17(24)14-10-20-16(21-18(14)25)15-6-5-9-26-15/h5-6,9-10H,4,7-8H2,1-3H3,(H,19,24)(H,20,21,25)
• InChIKey: ZYDQCXMBTUOPCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-hydroxy-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.676742
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0954425
• LogD (pH = 7.4): 3.0975287
• Log P: 3.0977814
• 摩尔折射率: 124.0536 cm^3
• 极化性: 38.17652 Å^3
• 极化表面积: 92.93 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: 5
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.89
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6