2-amino-4-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-5-methyl-6-(propan-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 790321
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(c(c(c(nc1N)C(C)C)C)c1cc(c(cc1)O)CN(C)C)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(c(c1)CN(C)C)O)C)C(C)C
• InChI: InChI=1S/C19H24N4O/c1-11(2)18-12(3)17(15(9-20)19(21)22-18)13-6-7-16(24)14(8-13)10-23(4)5/h6-8,11,24H,10H2,1-5H3,(H2,21,22)
• InChIKey: QMYOLBDQKPGCIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-5-methyl-6-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-6-isopropyl-5-methylpyridine-3-carbonitrile
• 别名: 2-amino-4-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-6-isopropyl-5-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 7.1667724
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6455569
• LogD (pH = 7.4): 2.042799
• Log P: 2.1752615
• 摩尔折射率: 99.1305 cm^3
• 极化性: 38.243103 Å^3
• 极化表面积: 86.17 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: 4
• 质子供体: 2
• Log P: 3.61
• LOG S: -3.33
• 极化表面积: 86.17 Å^2
• 可自由旋转的化学键: 4