2-amino-4-[6-(dimethylamino)pyridin-3-yl]-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 750278
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: c1(c2nc(c(c(c2C)c2cnc(N(C)C)cc2)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(nc1)N(C)C)C)c1cnn(c1)C
• InChI: InChI=1S/C18H19N7/c1-11-16(12-5-6-15(21-8-12)24(2)3)14(7-19)18(20)23-17(11)13-9-22-25(4)10-13/h5-6,8-10H,1-4H3,(H2,20,23)
• InChIKey: XISZMFYRPSBLIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[6-(dimethylamino)pyridin-3-yl]-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[6-(dimethylamino)pyridin-3-yl]-5-methyl-6-(1-methylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2'-amino-6-(dimethylamino)-5'-methyl-6'-(1-methyl-1H-pyrazol-4-yl)-3,4'-bipyridine-3'-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9781398
• LogD (pH = 7.4): 2.470834
• Log P: 2.4836125
• 摩尔折射率: 111.0668 cm^3
• 极化性: 38.59313 Å^3
• 极化表面积: 96.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.13
• 极化表面积: 96.65 Å^2
• 可自由旋转的化学键: 3