N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 661778
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NC(Cn2nc(cc2C)C)C)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)NC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C17H20N6O2S/c1-9-5-11(3)23(22-9)7-10(2)19-16(24)13-6-18-15(21-17(13)25)14-8-26-12(4)20-14/h5-6,8,10H,7H2,1-4H3,(H,19,24)(H,18,21,25)
• InChIKey: IQWBDTWOWKDHMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.592329
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4897742
• LogD (pH = 7.4): 2.4924314
• Log P: 2.49274
• 摩尔折射率: 120.8324 cm^3
• 极化性: 37.330486 Å^3
• 极化表面积: 105.82 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: 6
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.38
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5