N-[2-methoxy-2-(thiophen-2-yl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 819593
• 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(c2sccc2)OC)cn1)Nc1ccccc1
• Canonical SMILES: COC(c1cccs1)CNC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C18H18N4O2S/c1-24-15(16-8-5-9-25-16)12-19-17(23)13-10-20-18(21-11-13)22-14-6-3-2-4-7-14/h2-11,15H,12H2,1H3,(H,19,23)(H,20,21,22)
• InChIKey: AMFOYPYAHIOCCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[2-methoxy-2-(2-thienyl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.749755
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8929043
• LogD (pH = 7.4): 2.8929076
• Log P: 2.8929098
• 摩尔折射率: 97.3458 cm^3
• 极化性: 36.586914 Å^3
• 极化表面积: 76.14 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: 2.2
• LOG S: -3.66
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7