2-amino-4-[3-(2-hydroxyethoxy)phenyl]-5-methyl-6-(propan-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 357429
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(c(c(c(nc1N)C(C)C)C)c1cc(OCCO)ccc1)C#N
• Canonical SMILES: OCCOc1cccc(c1)c1c(C#N)c(N)nc(c1C)C(C)C
• InChI: InChI=1S/C18H21N3O2/c1-11(2)17-12(3)16(15(10-19)18(20)21-17)13-5-4-6-14(9-13)23-8-7-22/h4-6,9,11,22H,7-8H2,1-3H3,(H2,20,21)
• InChIKey: LTNKJOYOGCQGOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.040928
• LogD (pH = 7.4): 3.0646558
• Log P: 3.064967
• 摩尔折射率: 91.3624 cm^3
• 极化性: 35.548992 Å^3
• 极化表面积: 92.16 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: 2
• Log P: 3.42
• LOG S: -4.66
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 5