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

• ChemBase编号: 405040
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: n1c(noc1c1cnc(NCCCc2c(ncs2)C)cc1)C1CC1
• Canonical SMILES: Cc1ncsc1CCCNc1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C17H19N5OS/c1-11-14(24-10-20-11)3-2-8-18-15-7-6-13(9-19-15)17-21-16(22-23-17)12-4-5-12/h6-7,9-10,12H,2-5,8H2,1H3,(H,18,19)
• InChIKey: CYAPYTJJXFSOSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 3.3685603
• Log P: 3.3704138
• 摩尔折射率: 105.8563 cm^3
• 极化性: 35.266922 Å^3
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.243702

Provided by Chembridge

• Log P: 2.96
• LOG S: -5.61
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1