2-amino-6-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-[2-(difluoromethoxy)phenyl]pyridine-3-carbonitrile

• ChemBase编号: 342897
• 分子式: C17H13F2N5OS
• 平均质量: 373.3798264
• 单一同位素质量: 373.0808875
• SMILES: c1(c2nc(c(c(c2)c2c(OC(F)F)cccc2)C#N)N)c(nc(s1)N)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccccc1OC(F)F)c1sc(nc1C)N
• InChI: InChI=1S/C17H13F2N5OS/c1-8-14(26-17(22)23-8)12-6-10(11(7-20)15(21)24-12)9-4-2-3-5-13(9)25-16(18)19/h2-6,16H,1H3,(H2,21,24)(H2,22,23)
• InChIKey: DXWFSCYPJDKSMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-[2-(difluoromethoxy)phenyl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-[2-(difluoromethoxy)phenyl]pyridine-3-carbonitrile
• 别名: 2-amino-6-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-[2-(difluoromethoxy)phenyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.520218
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.4523444
• LogD (pH = 7.4): 3.4685712
• Log P: 3.4687822
• 摩尔折射率: 94.7668 cm^3
• 极化性: 36.91188 Å^3
• 极化表面积: 110.84 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: 2
• Log P: 3.09
• LOG S: -4.83
• 极化表面积: 110.84 Å^2
• 可自由旋转的化学键: 4