2-(2-methyl-1,3-thiazol-4-yl)-5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)pyrimidin-4-ol

• ChemBase编号: 686339
• 分子式: C20H18N4O2S
• 平均质量: 378.44752
• 单一同位素质量: 378.11504684
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N2CC=C(CC2)c2ccccc2)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C20H18N4O2S/c1-13-22-17(12-27-13)18-21-11-16(19(25)23-18)20(26)24-9-7-15(8-10-24)14-5-3-2-4-6-14/h2-7,11-12H,8-10H2,1H3,(H,21,23,25)
• InChIKey: FXTRMIDUEZMIER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)pyrimidin-4-ol
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyrimidin-4-ol
• 别名: 2-(2-methyl-1,3-thiazol-4-yl)-5-[(4-phenyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.581271
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.135237
• LogD (pH = 7.4): 4.1349626
• Log P: 4.1352406
• 摩尔折射率: 116.0583 cm^3
• 极化性: 39.727993 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.52
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3