N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-[methyl(propan-2-yl)amino]pyridine-3-carboxamide

• ChemBase编号: 474716
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1oc(c(c1C)CCCNC(=O)c1cnc(N(C(C)C)C)cc1)C
• Canonical SMILES: CN(c1ccc(cn1)C(=O)NCCCc1c(C)noc1C)C(C)C
• InChI: InChI=1S/C18H26N4O2/c1-12(2)22(5)17-9-8-15(11-20-17)18(23)19-10-6-7-16-13(3)21-24-14(16)4/h8-9,11-12H,6-7,10H2,1-5H3,(H,19,23)
• InChIKey: SVZJWEFBGWSETD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-[methyl(propan-2-yl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-[isopropyl(methyl)amino]pyridine-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-6-[isopropyl(methyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.617205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.368175
• LogD (pH = 7.4): 2.4576752
• Log P: 2.458954
• 摩尔折射率: 96.9375 cm^3
• 极化性: 35.404533 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: 2.32
• LOG S: -5.54
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6