2-amino-4-{2-[3-(dimethylamino)propoxy]phenyl}-6-(1-methylcyclopropyl)pyridine-3-carbonitrile

• ChemBase编号: 399664
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(c(cc(nc1N)C1(CC1)C)c1c(OCCCN(C)C)cccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccccc1OCCCN(C)C)C1(C)CC1
• InChI: InChI=1S/C21H26N4O/c1-21(9-10-21)19-13-16(17(14-22)20(23)24-19)15-7-4-5-8-18(15)26-12-6-11-25(2)3/h4-5,7-8,13H,6,9-12H2,1-3H3,(H2,23,24)
• InChIKey: XMVPQMGTNSHSFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-{2-[3-(dimethylamino)propoxy]phenyl}-6-(1-methylcyclopropyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-{2-[3-(dimethylamino)propoxy]phenyl}-6-(1-methylcyclopropyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-{2-[3-(dimethylamino)propoxy]phenyl}-6-(1-methylcyclopropyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.455502
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10002641
• LogD (pH = 7.4): 1.559531
• Log P: 3.4125402
• 摩尔折射率: 105.6122 cm^3
• 极化性: 41.361305 Å^3
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -4.25
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 7