2-(dimethylamino)-N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 698384
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(nc(c(C(=O)NCC(Cc2sccc2)CO)cn1)C)N(C)C
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C16H22N4O2S/c1-11-14(9-18-16(19-11)20(2)3)15(22)17-8-12(10-21)7-13-5-4-6-23-13/h4-6,9,12,21H,7-8,10H2,1-3H3,(H,17,22)
• InChIKey: UMSWSOWURPUQFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-4-methylpyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N-[3-hydroxy-2-(2-thienylmethyl)propyl]-4-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.078763
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3816923
• LogD (pH = 7.4): 1.3826746
• Log P: 1.3826872
• 摩尔折射率: 92.9775 cm^3
• 极化性: 34.234486 Å^3
• 极化表面积: 78.35 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: 2.03
• LOG S: -3.37
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7