4-hydroxy-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 447632
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: n1c(c(C(=O)NCCCc2nc(cs2)C)cnc1c1ccccc1)O
• Canonical SMILES: Cc1csc(n1)CCCNC(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C18H18N4O2S/c1-12-11-25-15(21-12)8-5-9-19-17(23)14-10-20-16(22-18(14)24)13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,19,23)(H,20,22,24)
• InChIKey: PSNFLYRDXHALHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-phenylpyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.793331
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.550143
• LogD (pH = 7.4): 3.550282
• Log P: 3.5504565
• 摩尔折射率: 107.5968 cm^3
• 极化性: 36.922863 Å^3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.49
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 6