2-amino-6-(6-methoxypyridin-3-yl)-4-[2-(propylamino)pyrimidin-5-yl]pyridine-3-carbonitrile

• ChemBase编号: 734789
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(c(nc(cc1c1cnc(nc1)NCCC)c1cnc(cc1)OC)N)C#N
• Canonical SMILES: CCCNc1ncc(cn1)c1cc(nc(c1C#N)N)c1ccc(nc1)OC
• InChI: InChI=1S/C19H19N7O/c1-3-6-22-19-24-10-13(11-25-19)14-7-16(26-18(21)15(14)8-20)12-4-5-17(27-2)23-9-12/h4-5,7,9-11H,3,6H2,1-2H3,(H2,21,26)(H,22,24,25)
• InChIKey: JUJWRQYZQWWKDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(6-methoxypyridin-3-yl)-4-[2-(propylamino)pyrimidin-5-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(6-methoxypyridin-3-yl)-4-[2-(propylamino)pyrimidin-5-yl]pyridine-3-carbonitrile
• 别名: 6-amino-6'-methoxy-4-[2-(propylamino)pyrimidin-5-yl]-2,3'-bipyridine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.774912
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.3826647
• LogD (pH = 7.4): 2.3839834
• Log P: 2.384
• 摩尔折射率: 105.2335 cm^3
• 极化性: 40.816303 Å^3
• 极化表面积: 122.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.57
• 极化表面积: 122.63 Å^2
• 可自由旋转的化学键: 6