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

• ChemBase编号: 440544
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(NC2CCCC2)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)NC1CCCC1
• InChI: InChI=1S/C18H24N4O2/c1-2-5-15-10-16(24-22-15)12-20-18(23)13-8-9-17(19-11-13)21-14-6-3-4-7-14/h8-11,14H,2-7,12H2,1H3,(H,19,21)(H,20,23)
• InChIKey: REMMXHLQDLWLQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.293903
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4146833
• LogD (pH = 7.4): 2.535522
• Log P: 2.5373216
• 摩尔折射率: 94.5482 cm^3
• 极化性: 34.75754 Å^3
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.38
• LOG S: -5.52
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 5