2-amino-6-(4-hydroxyphenyl)-4-[1-(propan-2-yl)piperidin-4-yl]pyridine-3-carbonitrile

• ChemBase编号: 513164
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c(nc(cc1C1CCN(CC1)C(C)C)c1ccc(cc1)O)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CCN(CC1)C(C)C)c1ccc(cc1)O
• InChI: InChI=1S/C20H24N4O/c1-13(2)24-9-7-14(8-10-24)17-11-19(23-20(22)18(17)12-21)15-3-5-16(25)6-4-15/h3-6,11,13-14,25H,7-10H2,1-2H3,(H2,22,23)
• InChIKey: DGSCSQILRCRSFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(4-hydroxyphenyl)-4-[1-(propan-2-yl)piperidin-4-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(4-hydroxyphenyl)-4-(1-isopropylpiperidin-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(4-hydroxyphenyl)-4-(1-isopropylpiperidin-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.767891
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.10838982
• LogD (pH = 7.4): 1.632034
• Log P: 2.7136502
• 摩尔折射率: 101.2648 cm^3
• 极化性: 39.434452 Å^3
• 极化表面积: 86.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.22
• LOG S: -3.08
• 极化表面积: 86.17 Å^2
• 可自由旋转的化学键: 3