5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[2-(1H-indol-3-yl)ethyl]pyridin-2-amine

• ChemBase编号: 859408
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: n1c(noc1c1cnc(NCCc2c[nH]c3c2cccc3)cc1)C1CC1
• Canonical SMILES: C(Cc1c[nH]c2c1cccc2)Nc1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C20H19N5O/c1-2-4-17-16(3-1)14(11-22-17)9-10-21-18-8-7-15(12-23-18)20-24-19(25-26-20)13-5-6-13/h1-4,7-8,11-13,22H,5-6,9-10H2,(H,21,23)
• InChIKey: PDEUGFTWOJECIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.162546
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.016775
• LogD (pH = 7.4): 4.138921
• Log P: 4.1407366
• 摩尔折射率: 112.6038 cm^3
• 极化性: 39.085503 Å^3
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.66
• LOG S: -4.84
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 6