5-fluoro-N,N-dimethyl-2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}pyrimidin-4-amine

• ChemBase编号: 856296
• 分子式: C15H21FN6S
• 平均质量: 336.4308432
• 单一同位素质量: 336.15324392
• SMILES: n1c(N2CCN(Cc3nc(sc3)C)CC2)ncc(c1N(C)C)F
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)c1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C15H21FN6S/c1-11-18-12(10-23-11)9-21-4-6-22(7-5-21)15-17-8-13(16)14(19-15)20(2)3/h8,10H,4-7,9H2,1-3H3
• InChIKey: QUFRSXKLWBAGHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N,N-dimethyl-2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}pyrimidin-4-amine
• IUPAC传统名: 5-fluoro-N,N-dimethyl-2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}pyrimidin-4-amine
• 别名: 5-fluoro-N,N-dimethyl-2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6118209
• LogD (pH = 7.4): 2.1051238
• Log P: 2.1166909
• 摩尔折射率: 91.845 cm^3
• 极化性: 33.362816 Å^3
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -2.21
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 4