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

• ChemBase编号: 569726
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c(cc(nc1N)C1(CC1)C)c1cc(c(cc1)OC)CN(C)C)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)CN(C)C)OC)C1(C)CC1
• InChI: InChI=1S/C20H24N4O/c1-20(7-8-20)18-10-15(16(11-21)19(22)23-18)13-5-6-17(25-4)14(9-13)12-24(2)3/h5-6,9-10H,7-8,12H2,1-4H3,(H2,22,23)
• InChIKey: CEUCRTDIJBSBFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.543785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.65323085
• LogD (pH = 7.4): 2.4360194
• Log P: 3.2753327
• 摩尔折射率: 101.2704 cm^3
• 极化性: 39.504726 Å^3
• 极化表面积: 75.17 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: 4
• 质子供体: 1
• Log P: 3.77
• LOG S: -4.13
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 5