N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 367516
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: n1c(cc(nc1C)CNC(=O)CCc1c(ncs1)C)O
• Canonical SMILES: O=C(CCc1scnc1C)NCc1cc(O)nc(n1)C
• InChI: InChI=1S/C13H16N4O2S/c1-8-11(20-7-15-8)3-4-12(18)14-6-10-5-13(19)17-9(2)16-10/h5,7H,3-4,6H2,1-2H3,(H,14,18)(H,16,17,19)
• InChIKey: SEOJYALTPOJOLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.95795
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2248355
• LogD (pH = 7.4): 1.2252057
• Log P: 1.2252222
• 摩尔折射率: 76.097 cm^3
• 极化性: 28.685986 Å^3
• 极化表面积: 88.0 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: 5
• 质子供体: 2
• Log P: -1.51
• LOG S: -1.35
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5