2-amino-4-[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]-6-(5-methylpyridin-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 347462
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(c(cc(nc1N)c1ncc(cc1)C)c1cc(c(OC(C)C)cc1)CO)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)CO)OC(C)C)c1ccc(cn1)C
• InChI: InChI=1S/C22H22N4O2/c1-13(2)28-21-7-5-15(8-16(21)12-27)17-9-20(26-22(24)18(17)10-23)19-6-4-14(3)11-25-19/h4-9,11,13,27H,12H2,1-3H3,(H2,24,26)
• InChIKey: HADMYURTSGIVEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]-6-(5-methylpyridin-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[3-(hydroxymethyl)-4-isopropoxyphenyl]-6-(5-methylpyridin-2-yl)pyridine-3-carbonitrile
• 别名: 6-amino-4-[3-(hydroxymethyl)-4-isopropoxyphenyl]-5'-methyl-2,2'-bipyridine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.618629
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.5844681
• LogD (pH = 7.4): 3.5874255
• Log P: 3.5874634
• 摩尔折射率: 109.4958 cm^3
• 极化性: 43.875256 Å^3
• 极化表面积: 105.05 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: 5
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.97
• 极化表面积: 105.05 Å^2
• 可自由旋转的化学键: 5