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

• ChemBase编号: 582010
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c(cc(nc1N)C1CC1)c1cc(OCCCN(C)C)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)OCCCN(C)C)C1CC1
• InChI: InChI=1S/C20H24N4O/c1-24(2)9-4-10-25-16-6-3-5-15(11-16)17-12-19(14-7-8-14)23-20(22)18(17)13-21/h3,5-6,11-12,14H,4,7-10H2,1-2H3,(H2,22,23)
• InChIKey: IUAJFPBQKUFBRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.555658
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46220633
• LogD (pH = 7.4): 1.0034372
• Log P: 2.856526
• 摩尔折射率: 101.1112 cm^3
• 极化性: 39.512672 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: 3.57
• LOG S: -3.96
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 7