5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyridin-2-amine

• ChemBase编号: 682728
• 分子式: C15H15N5OS
• 平均质量: 313.3775
• 单一同位素质量: 313.09973113
• SMILES: n1c(noc1c1cnc(NCc2nc(cs2)C)cc1)C1CC1
• Canonical SMILES: Cc1csc(n1)CNc1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C15H15N5OS/c1-9-8-22-13(18-9)7-17-12-5-4-11(6-16-12)15-19-14(20-21-15)10-2-3-10/h4-6,8,10H,2-3,7H2,1H3,(H,16,17)
• InChIKey: WKJDCFQBTOWTTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyridin-2-amine
• 别名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 16.76278
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5902092
• LogD (pH = 7.4): 2.6969721
• Log P: 2.6985273
• 摩尔折射率: 95.8892 cm^3
• 极化性: 31.675917 Å^3
• 极化表面积: 76.73 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: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -5.09
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5