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

• ChemBase编号: 842881
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c1(c(nc(cc1c1cnc(nc1)NCC)C(CC)(C)C)N)C#N
• Canonical SMILES: CCNc1ncc(cn1)c1cc(nc(c1C#N)N)C(CC)(C)C
• InChI: InChI=1S/C17H22N6/c1-5-17(3,4)14-7-12(13(8-18)15(19)23-14)11-9-21-16(20-6-2)22-10-11/h7,9-10H,5-6H2,1-4H3,(H2,19,23)(H,20,21,22)
• InChIKey: XGEBQQLXVDATSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[2-(ethylamino)pyrimidin-5-yl]-6-(2-methylbutan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[2-(ethylamino)pyrimidin-5-yl]-6-(2-methylbutan-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(1,1-dimethylpropyl)-4-[2-(ethylamino)pyrimidin-5-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.918107
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9806595
• LogD (pH = 7.4): 2.9847116
• Log P: 2.9847636
• 摩尔折射率: 94.2204 cm^3
• 极化性: 35.5258 Å^3
• 极化表面积: 100.51 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: 4
• 质子供体: 2
• Log P: 3.58
• LOG S: -4.79
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 5