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

• ChemBase编号: 546326
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(c(nc(cc1C1COCC1)c1cc(OC(C)C)ccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CCOC1)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C19H21N3O2/c1-12(2)24-15-5-3-4-13(8-15)18-9-16(14-6-7-23-11-14)17(10-20)19(21)22-18/h3-5,8-9,12,14H,6-7,11H2,1-2H3,(H2,21,22)
• InChIKey: VRSXMVOGLMYQNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(oxolan-3-yl)-6-[3-(propan-2-yloxy)phenyl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(3-isopropoxyphenyl)-4-(oxolan-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(3-isopropoxyphenyl)-4-(tetrahydrofuran-3-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.52008
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0805533
• LogD (pH = 7.4): 3.0818498
• Log P: 3.0818665
• 摩尔折射率: 94.0935 cm^3
• 极化性: 36.81019 Å^3
• 极化表面积: 81.16 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: 1
• Log P: 3.28
• LOG S: -4.62
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4