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

• ChemBase编号: 790496
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: c1(c2nc(c(c(c2)c2cnc(N(C)C)cc2)C#N)N)c([nH]nc1C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(nc1)N(C)C)c1c(C)n[nH]c1C
• InChI: InChI=1S/C18H19N7/c1-10-17(11(2)24-23-10)15-7-13(14(8-19)18(20)22-15)12-5-6-16(21-9-12)25(3)4/h5-7,9H,1-4H3,(H2,20,22)(H,23,24)
• InChIKey: XKUBQHVEVRUNPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.347676
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6684793
• LogD (pH = 7.4): 2.1645446
• Log P: 2.1774466
• 摩尔折射率: 100.5508 cm^3
• 极化性: 38.592636 Å^3
• 极化表面积: 107.51 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: 2
• Log P: 3.24
• LOG S: -4.66
• 极化表面积: 107.51 Å^2
• 可自由旋转的化学键: 3