2-amino-6-(2,2-dimethylcyclopropyl)-4-(2-methoxypyrimidin-5-yl)-5-methylpyridine-3-carbonitrile

• ChemBase编号: 364216
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(C2C(C2)(C)C)nc(c(c(c1C)c1cnc(nc1)OC)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cnc(nc1)OC)C)C1CC1(C)C
• InChI: InChI=1S/C17H19N5O/c1-9-13(10-7-20-16(23-4)21-8-10)11(6-18)15(19)22-14(9)12-5-17(12,2)3/h7-8,12H,5H2,1-4H3,(H2,19,22)
• InChIKey: IBZDZDMWFJLKTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2,2-dimethylcyclopropyl)-4-(2-methoxypyrimidin-5-yl)-5-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2,2-dimethylcyclopropyl)-4-(2-methoxypyrimidin-5-yl)-5-methylpyridine-3-carbonitrile
• 别名: 2-amino-6-(2,2-dimethylcyclopropyl)-4-(2-methoxypyrimidin-5-yl)-5-methylnicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6278455
• LogD (pH = 7.4): 2.633611
• Log P: 2.6336849
• 摩尔折射率: 88.9019 cm^3
• 极化性: 34.25794 Å^3
• 极化表面积: 97.71 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: 5
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.58
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 3