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

• ChemBase编号: 722431
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(ncc(C(=O)NCC(Cc2sccc2)CO)cn1)c1cnccc1
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C18H18N4O2S/c23-12-13(7-16-4-2-6-25-16)8-22-18(24)15-10-20-17(21-11-15)14-3-1-5-19-9-14/h1-6,9-11,13,23H,7-8,12H2,(H,22,24)
• InChIKey: QVLZRNYSQDCDEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.092688
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5203507
• LogD (pH = 7.4): 1.528565
• Log P: 1.5286719
• 摩尔折射率: 107.2656 cm^3
• 极化性: 36.99952 Å^3
• 极化表面积: 88.0 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: 5
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.81
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 7