2-amino-6-(2-hydroxypropan-2-yl)-4-{4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}pyridine-3-carbonitrile

• ChemBase编号: 429263
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(c(nc(cc1c1ccc(cc1)OCCn1cncc1)C(O)(C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1)OCCn1cncc1)C(O)(C)C
• InChI: InChI=1S/C20H21N5O2/c1-20(2,26)18-11-16(17(12-21)19(22)24-18)14-3-5-15(6-4-14)27-10-9-25-8-7-23-13-25/h3-8,11,13,26H,9-10H2,1-2H3,(H2,22,24)
• InChIKey: CHAPVZSRUZJZBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2-hydroxypropan-2-yl)-4-{4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2-hydroxypropan-2-yl)-4-{4-[2-(imidazol-1-yl)ethoxy]phenyl}pyridine-3-carbonitrile
• 别名: 2-amino-6-(1-hydroxy-1-methylethyl)-4-{4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.938993
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5564984
• LogD (pH = 7.4): 2.0229707
• Log P: 2.0893345
• 摩尔折射率: 103.6774 cm^3
• 极化性: 40.174828 Å^3
• 极化表面积: 109.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.59
• 极化表面积: 109.98 Å^2
• 可自由旋转的化学键: 6