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

• ChemBase编号: 567255
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(c(nc(cc1c1cnc(nc1)NC(C)C)c1ccc(cc1)OC)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)NC(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C20H20N6O/c1-12(2)25-20-23-10-14(11-24-20)16-8-18(26-19(22)17(16)9-21)13-4-6-15(27-3)7-5-13/h4-8,10-12H,1-3H3,(H2,22,26)(H,23,24,25)
• InChIKey: NOVMFIXXFOESCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.413203
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.8997235
• LogD (pH = 7.4): 2.9012482
• Log P: 2.9012678
• 摩尔折射率: 106.9717 cm^3
• 极化性: 41.727997 Å^3
• 极化表面积: 109.74 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: 5
• 质子供体: 2
• Log P: 3.32
• LOG S: -4.93
• 极化表面积: 109.74 Å^2
• 可自由旋转的化学键: 5