2-amino-6-(6-methoxypyridin-3-yl)-4-[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]pyridine-3-carbonitrile

• ChemBase编号: 355439
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(c2c(c(nc(c2)c2cnc(cc2)OC)N)C#N)c(n(nc1)CC=C)C
• Canonical SMILES: C=CCn1ncc(c1C)c1cc(nc(c1C#N)N)c1ccc(nc1)OC
• InChI: InChI=1S/C19H18N6O/c1-4-7-25-12(2)16(11-23-25)14-8-17(24-19(21)15(14)9-20)13-5-6-18(26-3)22-10-13/h4-6,8,10-11H,1,7H2,2-3H3,(H2,21,24)
• InChIKey: ZCNNEKMDHCTHDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(6-methoxypyridin-3-yl)-4-[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(6-methoxypyridin-3-yl)-4-[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]pyridine-3-carbonitrile
• 别名: 4-(1-allyl-5-methyl-1H-pyrazol-4-yl)-6-amino-6'-methoxy-2,3'-bipyridine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.14043
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.63481
• LogD (pH = 7.4): 2.6352813
• Log P: 2.6352873
• 摩尔折射率: 112.3726 cm^3
• 极化性: 39.813065 Å^3
• 极化表面积: 102.64 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: 5
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.78
• 极化表面积: 102.64 Å^2
• 可自由旋转的化学键: 5