6-amino-N-({1-[(3-ethyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 780993
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(onc(c1)CC)CN1CC(CNC(=O)c2cnc(cc2)N)CC1
• Canonical SMILES: CCc1noc(c1)CN1CCC(C1)CNC(=O)c1ccc(nc1)N
• InChI: InChI=1S/C17H23N5O2/c1-2-14-7-15(24-21-14)11-22-6-5-12(10-22)8-20-17(23)13-3-4-16(18)19-9-13/h3-4,7,9,12H,2,5-6,8,10-11H2,1H3,(H2,18,19)(H,20,23)
• InChIKey: RIKNGWGKWISQID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-N-({1-[(3-ethyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: 6-amino-N-({1-[(3-ethyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide
• 别名: 6-amino-N-({1-[(3-ethylisoxazol-5-yl)methyl]pyrrolidin-3-yl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.664805
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.091244
• LogD (pH = 7.4): -0.16005589
• Log P: 0.52074194
• 摩尔折射率: 93.6099 cm^3
• 极化性: 34.45156 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: 1.0
• LOG S: -2.46
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 6