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

• ChemBase编号: 620647
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NC(c2nc(c[nH]2)C)CC)cn1)O
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)c1cnc(nc1O)c1csc(n1)C
• InChI: InChI=1S/C16H18N6O2S/c1-4-11(13-17-5-8(2)19-13)21-15(23)10-6-18-14(22-16(10)24)12-7-25-9(3)20-12/h5-7,11H,4H2,1-3H3,(H,17,19)(H,21,23)(H,18,22,24)
• InChIKey: IKHAFWFPOZAJRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.586149
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.9511709
• LogD (pH = 7.4): 2.5252047
• Log P: 2.5422714
• 摩尔折射率: 104.1838 cm^3
• 极化性: 35.583435 Å^3
• 极化表面积: 116.68 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: 3
• Log P: 1.07
• LOG S: -2.72
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 5