2-amino-6-cyclopropyl-4-[5-(oxolan-2-yl)thiophen-2-yl]pyridine-3-carbonitrile

• ChemBase编号: 419198
• 分子式: C17H17N3OS
• 平均质量: 311.40138
• 单一同位素质量: 311.10923318
• SMILES: c1(c(c2sc(cc2)C2OCCC2)cc(nc1N)C1CC1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(s1)C1CCCO1)C1CC1
• InChI: InChI=1S/C17H17N3OS/c18-9-12-11(8-13(10-3-4-10)20-17(12)19)15-5-6-16(22-15)14-2-1-7-21-14/h5-6,8,10,14H,1-4,7H2,(H2,19,20)
• InChIKey: WZFBQIVSZSVEDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-cyclopropyl-4-[5-(oxolan-2-yl)thiophen-2-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-cyclopropyl-4-[5-(oxolan-2-yl)thiophen-2-yl]pyridine-3-carbonitrile
• 别名: 2-amino-6-cyclopropyl-4-[5-(tetrahydrofuran-2-yl)-2-thienyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.399881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1848364
• LogD (pH = 7.4): 3.1865003
• Log P: 3.1865215
• 摩尔折射率: 87.2158 cm^3
• 极化性: 34.057316 Å^3
• 极化表面积: 71.93 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: 3
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.87
• 极化表面积: 71.93 Å^2
• 可自由旋转的化学键: 3