2-amino-4-[2-(ethylamino)pyrimidin-5-yl]-6-(1-methyl-1H-pyrrol-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 724342
• 分子式: C17H17N7
• 平均质量: 319.36378
• 单一同位素质量: 319.15454358
• SMILES: c1(c(nc(c2cn(cc2)C)cc1c1cnc(nc1)NCC)N)C#N
• Canonical SMILES: CCNc1ncc(cn1)c1cc(nc(c1C#N)N)c1ccn(c1)C
• InChI: InChI=1S/C17H17N7/c1-3-20-17-21-8-12(9-22-17)13-6-15(11-4-5-24(2)10-11)23-16(19)14(13)7-18/h4-6,8-10H,3H2,1-2H3,(H2,19,23)(H,20,21,22)
• InChIKey: KIWMLVFSVYTMDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[2-(ethylamino)pyrimidin-5-yl]-6-(1-methyl-1H-pyrrol-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[2-(ethylamino)pyrimidin-5-yl]-6-(1-methylpyrrol-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[2-(ethylamino)pyrimidin-5-yl]-6-(1-methyl-1H-pyrrol-3-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.908086
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9447272
• LogD (pH = 7.4): 1.945909
• Log P: 1.9459242
• 摩尔折射率: 95.7452 cm^3
• 极化性: 36.83575 Å^3
• 极化表面积: 105.44 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: 2.15
• LOG S: -3.63
• 极化表面积: 105.44 Å^2
• 可自由旋转的化学键: 4