2-amino-6-(4-hydroxyphenyl)-4-[2-(methoxymethyl)pyrimidin-5-yl]-5-methylpyridine-3-carbonitrile

• ChemBase编号: 315823
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: c1(c(c(c(nc1N)c1ccc(cc1)O)C)c1cnc(nc1)COC)C#N
• Canonical SMILES: COCc1ncc(cn1)c1c(C#N)c(N)nc(c1C)c1ccc(cc1)O
• InChI: InChI=1S/C19H17N5O2/c1-11-17(13-8-22-16(10-26-2)23-9-13)15(7-20)19(21)24-18(11)12-3-5-14(25)6-4-12/h3-6,8-9,25H,10H2,1-2H3,(H2,21,24)
• InChIKey: PTWOVCLFWKHLCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(4-hydroxyphenyl)-4-[2-(methoxymethyl)pyrimidin-5-yl]-5-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(4-hydroxyphenyl)-4-[2-(methoxymethyl)pyrimidin-5-yl]-5-methylpyridine-3-carbonitrile
• 别名: 2-amino-6-(4-hydroxyphenyl)-4-[2-(methoxymethyl)pyrimidin-5-yl]-5-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.014779
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.711094
• LogD (pH = 7.4): 2.7016542
• Log P: 2.7120392
• 摩尔折射率: 99.3012 cm^3
• 极化性: 39.271225 Å^3
• 极化表面积: 117.94 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: 6
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.19
• 极化表面积: 117.94 Å^2
• 可自由旋转的化学键: 4