2-(2-methyl-1,3-thiazol-4-yl)-5-{4-[2-(methylsulfanyl)ethyl]piperazine-1-carbonyl}pyrimidin-4-ol

• ChemBase编号: 584433
• 分子式: C16H21N5O2S2
• 平均质量: 379.50024
• 单一同位素质量: 379.11366694
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N2CCN(CC2)CCSC)cn1)O
• Canonical SMILES: CSCCN1CCN(CC1)C(=O)c1cnc(nc1O)c1csc(n1)C
• InChI: InChI=1S/C16H21N5O2S2/c1-11-18-13(10-25-11)14-17-9-12(15(22)19-14)16(23)21-5-3-20(4-6-21)7-8-24-2/h9-10H,3-8H2,1-2H3,(H,17,19,22)
• InChIKey: LOIJUJPPQKIURZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-5-{4-[2-(methylsulfanyl)ethyl]piperazine-1-carbonyl}pyrimidin-4-ol
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-5-{4-[2-(methylsulfanyl)ethyl]piperazine-1-carbonyl}pyrimidin-4-ol
• 别名: 2-(2-methyl-1,3-thiazol-4-yl)-5-({4-[2-(methylthio)ethyl]piperazin-1-yl}carbonyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.584596
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1495624
• LogD (pH = 7.4): 2.3120067
• Log P: 2.396215
• 摩尔折射率: 111.7527 cm^3
• 极化性: 38.61088 Å^3
• 极化表面积: 82.45 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: 1
• Log P: 0.2
• LOG S: -3.45
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5