2-amino-4-[2-(methoxymethyl)pyrimidin-5-yl]-5-methyl-6-(4-methylphenyl)pyridine-3-carbonitrile

• ChemBase编号: 745639
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(c(c(c(nc1N)c1ccc(cc1)C)C)c1cnc(nc1)COC)C#N
• Canonical SMILES: COCc1ncc(cn1)c1c(C#N)c(N)nc(c1C)c1ccc(cc1)C
• InChI: InChI=1S/C20H19N5O/c1-12-4-6-14(7-5-12)19-13(2)18(16(8-21)20(22)25-19)15-9-23-17(11-26-3)24-10-15/h4-7,9-10H,11H2,1-3H3,(H2,22,25)
• InChIKey: VQYXVAPBPCPLPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[2-(methoxymethyl)pyrimidin-5-yl]-5-methyl-6-(4-methylphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[2-(methoxymethyl)pyrimidin-5-yl]-5-methyl-6-(4-methylphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[2-(methoxymethyl)pyrimidin-5-yl]-5-methyl-6-(4-methylphenyl)nicotinonitrile

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.32
• LOG S: -4.82
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5

JChem

• LogD (pH = 5.5): 3.4905615
• LogD (pH = 7.4): 3.4912875
• Log P: 3.4912968
• 摩尔折射率: 102.3615 cm^3
• 极化性: 40.466736 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
• 质子受体: 6
• 质子供体: 1