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

• ChemBase编号: 389614
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(N(C(C)C)C)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N(C(C)C)C
• InChI: InChI=1S/C17H24N4O2/c1-5-6-14-9-15(23-20-14)11-19-17(22)13-7-8-16(18-10-13)21(4)12(2)3/h7-10,12H,5-6,11H2,1-4H3,(H,19,22)
• InChIKey: KGFXJGNNHLUTIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.27451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5010004
• LogD (pH = 7.4): 2.5899975
• Log P: 2.5912685
• 摩尔折射率: 91.5372 cm^3
• 极化性: 33.641804 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 2.94
• LOG S: -5.29
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4