2-amino-4-[2-(2-methoxyethyl)pyrimidin-5-yl]-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 530797
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: c1(c2nc(c(c(c2C)c2cnc(nc2)CCOC)C#N)N)cn(nc1)C
• Canonical SMILES: COCCc1ncc(cn1)c1c(C#N)c(N)nc(c1C)c1cnn(c1)C
• InChI: InChI=1S/C18H19N7O/c1-11-16(12-7-21-15(22-8-12)4-5-26-3)14(6-19)18(20)24-17(11)13-9-23-25(2)10-13/h7-10H,4-5H2,1-3H3,(H2,20,24)
• InChIKey: ZSLXRPKDQUOHLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[2-(2-methoxyethyl)pyrimidin-5-yl]-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[2-(2-methoxyethyl)pyrimidin-5-yl]-5-methyl-6-(1-methylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[2-(2-methoxyethyl)pyrimidin-5-yl]-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5247685
• LogD (pH = 7.4): 1.5249941
• Log P: 1.524997
• 摩尔折射率: 110.9231 cm^3
• 极化性: 39.000984 Å^3
• 极化表面积: 115.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.17
• LOG S: -3.01
• 极化表面积: 115.53 Å^2
• 可自由旋转的化学键: 5