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

• ChemBase编号: 570187
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N2CCN(CC2)C(C)C)cn1)O
• Canonical SMILES: CC(N1CCN(CC1)C(=O)c1cnc(nc1O)c1csc(n1)C)C
• InChI: InChI=1S/C16H21N5O2S/c1-10(2)20-4-6-21(7-5-20)16(23)12-8-17-14(19-15(12)22)13-9-24-11(3)18-13/h8-10H,4-7H2,1-3H3,(H,17,19,22)
• InChIKey: WGQQIBRQLKLSIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.5863285
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.84578913
• LogD (pH = 7.4): 2.2462564
• Log P: 2.4107454
• 摩尔折射率: 103.7942 cm^3
• 极化性: 35.545383 Å^3
• 极化表面积: 82.45 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: 0.21
• LOG S: -3.22
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3