2-amino-4-[2-(ethylamino)pyrimidin-5-yl]-6-(3-methylphenyl)pyridine-3-carbonitrile

• ChemBase编号: 437334
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: c1(c(nc(cc1c1cnc(nc1)NCC)c1cc(ccc1)C)N)C#N
• Canonical SMILES: CCNc1ncc(cn1)c1cc(nc(c1C#N)N)c1cccc(c1)C
• InChI: InChI=1S/C19H18N6/c1-3-22-19-23-10-14(11-24-19)15-8-17(25-18(21)16(15)9-20)13-6-4-5-12(2)7-13/h4-8,10-11H,3H2,1-2H3,(H2,21,25)(H,22,23,24)
• InChIKey: KFQQOBMZRITTPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[2-(ethylamino)pyrimidin-5-yl]-6-(3-methylphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[2-(ethylamino)pyrimidin-5-yl]-6-(3-methylphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[2-(ethylamino)pyrimidin-5-yl]-6-(3-methylphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.908921
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1543305
• LogD (pH = 7.4): 3.155767
• Log P: 3.1557853
• 摩尔折射率: 101.1309 cm^3
• 极化性: 39.16595 Å^3
• 极化表面积: 100.51 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: 4
• 质子供体: 2
• Log P: 3.62
• LOG S: -4.97
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 4