2-(2-methyl-1,3-thiazol-4-yl)-5-[4-(pyridin-2-yl)piperazine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 467709
• 分子式: C18H18N6O2S
• 平均质量: 382.43952
• 单一同位素质量: 382.12119485
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N2CCN(c3ncccc3)CC2)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C18H18N6O2S/c1-12-21-14(11-27-12)16-20-10-13(17(25)22-16)18(26)24-8-6-23(7-9-24)15-4-2-3-5-19-15/h2-5,10-11H,6-9H2,1H3,(H,20,22,25)
• InChIKey: RMPFUZDHECKHTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-5-[4-(pyridin-2-yl)piperazine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-5-[4-(pyridin-2-yl)piperazine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-(2-methyl-1,3-thiazol-4-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)carbonyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.58382
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.1406164
• LogD (pH = 7.4): 2.9959884
• Log P: 3.039339
• 摩尔折射率: 113.2819 cm^3
• 极化性: 38.344288 Å^3
• 极化表面积: 95.34 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: 6
• 质子供体: 1
• Log P: -0.3
• LOG S: -3.04
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 3