4-hydroxy-N-[1-(pyrazin-2-yl)propan-2-yl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 825724
• 分子式: C16H15N5O2S
• 平均质量: 341.3876
• 单一同位素质量: 341.09464575
• SMILES: n1c(c(C(=O)NC(Cc2nccnc2)C)cnc1c1sccc1)O
• Canonical SMILES: CC(NC(=O)c1cnc(nc1O)c1cccs1)Cc1cnccn1
• InChI: InChI=1S/C16H15N5O2S/c1-10(7-11-8-17-4-5-18-11)20-15(22)12-9-19-14(21-16(12)23)13-3-2-6-24-13/h2-6,8-10H,7H2,1H3,(H,20,22)(H,19,21,23)
• InChIKey: UPODJLGGGLUQQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[1-(pyrazin-2-yl)propan-2-yl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[1-(pyrazin-2-yl)propan-2-yl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(1-methyl-2-pyrazin-2-ylethyl)-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.676321
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0665617
• LogD (pH = 7.4): 2.066346
• Log P: 2.066569
• 摩尔折射率: 100.1876 cm^3
• 极化性: 34.29993 Å^3
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.35
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 5