2-amino-6-(4-hydroxyphenyl)-5-methyl-4-{2-[(propan-2-yl)amino]pyrimidin-5-yl}pyridine-3-carbonitrile

• ChemBase编号: 791646
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(c(c(c(nc1N)c1ccc(cc1)O)C)c1cnc(nc1)NC(C)C)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cnc(nc1)NC(C)C)C)c1ccc(cc1)O
• InChI: InChI=1S/C20H20N6O/c1-11(2)25-20-23-9-14(10-24-20)17-12(3)18(26-19(22)16(17)8-21)13-4-6-15(27)7-5-13/h4-7,9-11,27H,1-3H3,(H2,22,26)(H,23,24,25)
• InChIKey: UEOMENJXBVAGQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(4-hydroxyphenyl)-5-methyl-4-{2-[(propan-2-yl)amino]pyrimidin-5-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(4-hydroxyphenyl)-4-[2-(isopropylamino)pyrimidin-5-yl]-5-methylpyridine-3-carbonitrile
• 别名: 2-amino-6-(4-hydroxyphenyl)-4-[2-(isopropylamino)pyrimidin-5-yl]-5-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.014965
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 3.2661896
• LogD (pH = 7.4): 3.2584145
• Log P: 3.268795
• 摩尔折射率: 107.5306 cm^3
• 极化性: 41.57307 Å^3
• 极化表面积: 120.74 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: 5
• 质子供体: 3
• Log P: 3.19
• LOG S: -4.24
• 极化表面积: 120.74 Å^2
• 可自由旋转的化学键: 4