2-amino-N-[2-methoxy-2-(thiophen-2-yl)ethyl]-6-methylpyrimidine-4-carboxamide

• ChemBase编号: 496211
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: n1c(nc(cc1C(=O)NCC(c1sccc1)OC)C)N
• Canonical SMILES: COC(c1cccs1)CNC(=O)c1cc(C)nc(n1)N
• InChI: InChI=1S/C13H16N4O2S/c1-8-6-9(17-13(14)16-8)12(18)15-7-10(19-2)11-4-3-5-20-11/h3-6,10H,7H2,1-2H3,(H,15,18)(H2,14,16,17)
• InChIKey: RSFNQGGHLHKQTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[2-methoxy-2-(thiophen-2-yl)ethyl]-6-methylpyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-[2-methoxy-2-(thiophen-2-yl)ethyl]-6-methylpyrimidine-4-carboxamide
• 别名: 2-amino-N-[2-methoxy-2-(2-thienyl)ethyl]-6-methylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.1299095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1401713
• LogD (pH = 7.4): 1.1412644
• Log P: 1.1412784
• 摩尔折射率: 77.7795 cm^3
• 极化性: 28.81506 Å^3
• 极化表面积: 90.13 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: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -2.74
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 5