2-amino-6-cyclopropyl-4-[4-ethoxy-3-(hydroxymethyl)phenyl]pyridine-3-carbonitrile

• ChemBase编号: 675389
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(c(cc(nc1N)C1CC1)c1cc(c(cc1)OCC)CO)C#N
• Canonical SMILES: CCOc1ccc(cc1CO)c1cc(nc(c1C#N)N)C1CC1
• InChI: InChI=1S/C18H19N3O2/c1-2-23-17-6-5-12(7-13(17)10-22)14-8-16(11-3-4-11)21-18(20)15(14)9-19/h5-8,11,22H,2-4,10H2,1H3,(H2,20,21)
• InChIKey: GLEATQMDNNLLPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-cyclopropyl-4-[4-ethoxy-3-(hydroxymethyl)phenyl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-cyclopropyl-4-[4-ethoxy-3-(hydroxymethyl)phenyl]pyridine-3-carbonitrile
• 别名: 2-amino-6-cyclopropyl-4-[4-ethoxy-3-(hydroxymethyl)phenyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.622065
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3539622
• LogD (pH = 7.4): 2.3672082
• Log P: 2.36738
• 摩尔折射率: 89.7912 cm^3
• 极化性: 34.885365 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: 3.04
• LOG S: -4.32
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 5