2-ethyl-N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 535962
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c1(C(=O)NCC(Cc2cscc2)CO)cnc(nc1)CC
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1cnc(nc1)CC
• InChI: InChI=1S/C15H19N3O2S/c1-2-14-16-7-13(8-17-14)15(20)18-6-12(9-19)5-11-3-4-21-10-11/h3-4,7-8,10,12,19H,2,5-6,9H2,1H3,(H,18,20)
• InChIKey: RMNVEAJUGSQGCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[3-hydroxy-2-(3-thienylmethyl)propyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.195354
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3944601
• LogD (pH = 7.4): 1.3944719
• Log P: 1.3944727
• 摩尔折射率: 83.3246 cm^3
• 极化性: 31.24583 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.26
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 7