2-amino-6-cyclopropyl-4-(7-hydroxyquinolin-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 649459
• 分子式: C18H14N4O
• 平均质量: 302.32996
• 单一同位素质量: 302.11676109
• SMILES: c1(c(cc(nc1N)C1CC1)c1cc2c(nc1)cc(cc2)O)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc2c(c1)ccc(c2)O)C1CC1
• InChI: InChI=1S/C18H14N4O/c19-8-15-14(7-17(10-1-2-10)22-18(15)20)12-5-11-3-4-13(23)6-16(11)21-9-12/h3-7,9-10,23H,1-2H2,(H2,20,22)
• InChIKey: XWRASAGGVYHNOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-cyclopropyl-4-(7-hydroxyquinolin-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-cyclopropyl-4-(7-hydroxyquinolin-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-cyclopropyl-4-(7-hydroxyquinolin-3-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.192987
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7550344
• LogD (pH = 7.4): 2.7241144
• Log P: 2.7896821
• 摩尔折射率: 87.6657 cm^3
• 极化性: 35.336243 Å^3
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.53
• LOG S: -4.11
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 2