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

• ChemBase编号: 529283
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N(CCn2nccc2)CC)cn1)O
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)c1csc(n1)C)CCn1cccn1
• InChI: InChI=1S/C16H18N6O2S/c1-3-21(7-8-22-6-4-5-18-22)16(24)12-9-17-14(20-15(12)23)13-10-25-11(2)19-13/h4-6,9-10H,3,7-8H2,1-2H3,(H,17,20,23)
• InChIKey: JMEPYJOJOTWMLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.584074
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3102276
• LogD (pH = 7.4): 2.3100858
• Log P: 2.3103635
• 摩尔折射率: 116.3177 cm^3
• 极化性: 35.652058 Å^3
• 极化表面积: 97.03 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: 6
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 6