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

• ChemBase编号: 666291
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(c(c(c(nc1N)c1ccc(cc1)O)C)c1cnc(nc1)CCOC)C#N
• Canonical SMILES: COCCc1ncc(cn1)c1c(C#N)c(N)nc(c1C)c1ccc(cc1)O
• InChI: InChI=1S/C20H19N5O2/c1-12-18(14-10-23-17(24-11-14)7-8-27-2)16(9-21)20(22)25-19(12)13-3-5-15(26)6-4-13/h3-6,10-11,26H,7-8H2,1-2H3,(H2,22,25)
• InChIKey: AJIZEVFSCKDOPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.01485
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.9016023
• LogD (pH = 7.4): 2.8924327
• Log P: 2.9028196
• 摩尔折射率: 104.0006 cm^3
• 极化性: 41.03836 Å^3
• 极化表面积: 117.94 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: 2
• Log P: 2.25
• LOG S: -3.44
• 极化表面积: 117.94 Å^2
• 可自由旋转的化学键: 5