N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 653068
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: n1c(c(C(=O)NCCCc2c(onc2C)C)cnc1c1sccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccs1)NCCCc1c(C)noc1C
• InChI: InChI=1S/C17H18N4O3S/c1-10-12(11(2)24-21-10)5-3-7-18-16(22)13-9-19-15(20-17(13)23)14-6-4-8-25-14/h4,6,8-9H,3,5,7H2,1-2H3,(H,18,22)(H,19,20,23)
• InChIKey: YOMUQRMNGUIVEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: N-[3-(3,5-dimethylisoxazol-4-yl)propyl]-4-hydroxy-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.6770935
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2886596
• LogD (pH = 7.4): 3.2884934
• Log P: 3.2887168
• 摩尔折射率: 106.4446 cm^3
• 极化性: 35.626583 Å^3
• 极化表面积: 101.14 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: 2
• Log P: 2.31
• LOG S: -3.79
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 6