2-amino-4-(2,2-dimethyloxan-4-yl)-6-(3,4,5-trifluorophenyl)pyridine-3-carbonitrile

• ChemBase编号: 770217
• 分子式: C19H18F3N3O
• 平均质量: 361.3609296
• 单一同位素质量: 361.14019687
• SMILES: c1(c(nc(cc1C1CC(OCC1)(C)C)c1cc(c(c(c1)F)F)F)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CCOC(C1)(C)C)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C19H18F3N3O/c1-19(2)8-10(3-4-26-19)12-7-16(25-18(24)13(12)9-23)11-5-14(20)17(22)15(21)6-11/h5-7,10H,3-4,8H2,1-2H3,(H2,24,25)
• InChIKey: GVPBMQKEEWXZBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2,2-dimethyloxan-4-yl)-6-(3,4,5-trifluorophenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2,2-dimethyloxan-4-yl)-6-(3,4,5-trifluorophenyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-6-(3,4,5-trifluorophenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.56327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9561772
• LogD (pH = 7.4): 3.9580038
• Log P: 3.9580271
• 摩尔折射率: 92.8471 cm^3
• 极化性: 35.160915 Å^3
• 极化表面积: 71.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.02
• LOG S: -5.53
• 极化表面积: 71.93 Å^2
• 可自由旋转的化学键: 2