N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-4-methyl-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 556807
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(c(nc(nc1)c1ccccc1)C)C(=O)NCC(Cc1sccc1)CO
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)c1cnc(nc1C)c1ccccc1
• InChI: InChI=1S/C20H21N3O2S/c1-14-18(12-21-19(23-14)16-6-3-2-4-7-16)20(25)22-11-15(13-24)10-17-8-5-9-26-17/h2-9,12,15,24H,10-11,13H2,1H3,(H,22,25)
• InChIKey: HCITVQIELQNYSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.545866
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9631267
• LogD (pH = 7.4): 2.963166
• Log P: 2.963167
• 摩尔折射率: 114.014 cm^3
• 极化性: 39.643543 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: 2.74
• LOG S: -4.22
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 7