6-{[(1-ethylpyrrolidin-2-yl)methyl]amino}-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 508121
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1c(onc1CNC(=O)c1cnc(NCC2N(CCC2)CC)cc1)C(C)C
• Canonical SMILES: CCN1CCCC1CNc1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C19H28N6O2/c1-4-25-9-5-6-15(25)11-21-16-8-7-14(10-20-16)18(26)22-12-17-23-19(13(2)3)27-24-17/h7-8,10,13,15H,4-6,9,11-12H2,1-3H3,(H,20,21)(H,22,26)
• InChIKey: QVCYSPSRZQPTLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(1-ethylpyrrolidin-2-yl)methyl]amino}-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-{[(1-ethylpyrrolidin-2-yl)methyl]amino}-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]pyridine-3-carboxamide
• 别名: 6-{[(1-ethylpyrrolidin-2-yl)methyl]amino}-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]nicotinamide

理论计算性质

JChem

• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.216888
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1334866
• LogD (pH = 7.4): 0.5358684
• Log P: 2.1324103
• 摩尔折射率: 106.7439 cm^3
• 极化性: 39.108448 Å^3

Provided by Chembridge

• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.75