N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 783330
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1c(noc1C1CCCC1)CN(C(=O)c1cc(ncc1)NC)C
• Canonical SMILES: CNc1nccc(c1)C(=O)N(Cc1noc(n1)C1CCCC1)C
• InChI: InChI=1S/C16H21N5O2/c1-17-13-9-12(7-8-18-13)16(22)21(2)10-14-19-15(23-20-14)11-5-3-4-6-11/h7-9,11H,3-6,10H2,1-2H3,(H,17,18)
• InChIKey: ZKRRRGROGDNCCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(methylamino)pyridine-4-carboxamide
• 别名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(methylamino)isonicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8628066
• LogD (pH = 7.4): 1.950361
• Log P: 1.9516058
• 摩尔折射率: 89.0615 cm^3
• 极化性: 32.078045 Å^3
• 极化表面积: 84.15 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: 1.43
• LOG S: -2.73
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5