2-amino-5-ethyl-4-(2-methoxypyrimidin-5-yl)-6-(propan-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 607640
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(c(c(c(nc1N)C(C)C)CC)c1cnc(nc1)OC)C#N
• Canonical SMILES: CCc1c(nc(c(c1c1cnc(nc1)OC)C#N)N)C(C)C
• InChI: InChI=1S/C16H19N5O/c1-5-11-13(10-7-19-16(22-4)20-8-10)12(6-17)15(18)21-14(11)9(2)3/h7-9H,5H2,1-4H3,(H2,18,21)
• InChIKey: NBNIRSZPVHYXHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-5-ethyl-4-(2-methoxypyrimidin-5-yl)-6-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-5-ethyl-6-isopropyl-4-(2-methoxypyrimidin-5-yl)pyridine-3-carbonitrile
• 别名: 2-amino-5-ethyl-6-isopropyl-4-(2-methoxypyrimidin-5-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9471862
• LogD (pH = 7.4): 2.9548151
• Log P: 2.9549134
• 摩尔折射率: 86.2814 cm^3
• 极化性: 33.14567 Å^3
• 极化表面积: 97.71 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: 5
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.5
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 4