6-(3-aminopyrrolidin-1-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 740241
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: N1(c2ncc(C(=O)NCc3onc(c3)CCC)cc2)CC(CC1)N
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCC(C1)N
• InChI: InChI=1S/C17H23N5O2/c1-2-3-14-8-15(24-21-14)10-20-17(23)12-4-5-16(19-9-12)22-7-6-13(18)11-22/h4-5,8-9,13H,2-3,6-7,10-11,18H2,1H3,(H,20,23)
• InChIKey: GUNGCXQRVAMSQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-aminopyrrolidin-1-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(3-aminopyrrolidin-1-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• 别名: 6-(3-aminopyrrolidin-1-yl)-N-[(3-propylisoxazol-5-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.270392
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.045238
• LogD (pH = 7.4): -1.3644356
• Log P: 0.9691035
• 摩尔折射率: 92.8862 cm^3
• 极化性: 34.450127 Å^3
• 极化表面积: 97.28 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: 5
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.5
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 6