(4S)-4-[2,4-difluoro-5-(pyrimidin-5-yl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine

• ChemBase编号: 312756
• 分子式: C15H14F2N4S
• 平均质量: 320.3602664
• 单一同位素质量: 320.09072391
• SMILES: c1ncc(cn1)c1c(cc(c(c1)[C@]1(N=C(SCC1)N)C)F)F
• Canonical SMILES: NC1=N[C@](CCS1)(C)c1cc(c2cncnc2)c(cc1F)F
• InChI: InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1
• InChIKey: MJQMRGWYPNIERM-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-[2,4-difluoro-5-(pyrimidin-5-yl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
• IUPAC传统名: (4S)-4-[2,4-difluoro-5-(pyrimidin-5-yl)phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
• 别名: LY 2811376; LY2811376

登记号

• CAS号: 1194044-20-6

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24952275
• LogD (pH = 7.4): 1.6128798
• Log P: 2.4957292
• 摩尔折射率: 83.561 cm^3
• 极化性: 32.244225 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

药理学性质

• 作用靶点: 5-alpha Reductase

产品相关信息

• 成盐信息: Free Base