2-amino-6-(4-hydroxy-3-methoxyphenyl)-4-(2-methoxypyrimidin-5-yl)pyridine-3-carbonitrile

• ChemBase编号: 738907
• 分子式: C18H15N5O3
• 平均质量: 349.3434
• 单一同位素质量: 349.11748937
• SMILES: c1(c(nc(cc1c1cnc(nc1)OC)c1cc(c(cc1)O)OC)N)C#N
• Canonical SMILES: COc1ncc(cn1)c1cc(nc(c1C#N)N)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C18H15N5O3/c1-25-16-5-10(3-4-15(16)24)14-6-12(13(7-19)17(20)23-14)11-8-21-18(26-2)22-9-11/h3-6,8-9,24H,1-2H3,(H2,20,23)
• InChIKey: LJBBORBGSAXGHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.999099
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.193302
• LogD (pH = 7.4): 2.1831443
• Log P: 2.19387
• 摩尔折射率: 96.0546 cm^3
• 极化性: 38.16407 Å^3
• 极化表面积: 127.17 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: 7
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.38
• 极化表面积: 127.17 Å^2
• 可自由旋转的化学键: 4