2-(2-methyl-1,3-thiazol-4-yl)-5-(3-propoxypiperidine-1-carbonyl)pyrimidin-4-ol

• ChemBase编号: 755750
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N2CC(OCCC)CCC2)cn1)O
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)c1cnc(nc1O)c1csc(n1)C
• InChI: InChI=1S/C17H22N4O3S/c1-3-7-24-12-5-4-6-21(9-12)17(23)13-8-18-15(20-16(13)22)14-10-25-11(2)19-14/h8,10,12H,3-7,9H2,1-2H3,(H,18,20,22)
• InChIKey: PRTSAMADSFDOMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.583066
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9828327
• LogD (pH = 7.4): 2.9825594
• Log P: 2.9828362
• 摩尔折射率: 106.104 cm^3
• 极化性: 36.57384 Å^3
• 极化表面积: 88.44 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: 0.55
• LOG S: -2.31
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 5