2-amino-6-(6-methoxypyridin-3-yl)-4-[1-(pyridin-4-yl)-1H-pyrrol-2-yl]pyridine-3-carbonitrile

• ChemBase编号: 441895
• 分子式: C21H16N6O
• 平均质量: 368.39134
• 单一同位素质量: 368.13855916
• SMILES: c1(c2n(ccc2)c2ccncc2)c(c(nc(c1)c1cnc(cc1)OC)N)C#N
• Canonical SMILES: COc1ccc(cn1)c1nc(N)c(c(c1)c1cccn1c1ccncc1)C#N
• InChI: InChI=1S/C21H16N6O/c1-28-20-5-4-14(13-25-20)18-11-16(17(12-22)21(23)26-18)19-3-2-10-27(19)15-6-8-24-9-7-15/h2-11,13H,1H3,(H2,23,26)
• InChIKey: RPEBCSUOWVXJPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.123608
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9613613
• LogD (pH = 7.4): 2.2860951
• Log P: 2.9404633
• 摩尔折射率: 116.6298 cm^3
• 极化性: 43.064735 Å^3
• 极化表面积: 102.64 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: 5
• 质子供体: 1
• Log P: 3.35
• LOG S: -5.01
• 极化表面积: 102.64 Å^2
• 可自由旋转的化学键: 4