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

• ChemBase编号: 785546
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1oc(c(c1C)CCCNC(=O)c1cnc(N2CCN(CC2)C)cc1)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cn1)C(=O)NCCCc1c(C)noc1C
• InChI: InChI=1S/C19H27N5O2/c1-14-17(15(2)26-22-14)5-4-8-20-19(25)16-6-7-18(21-13-16)24-11-9-23(3)10-12-24/h6-7,13H,4-5,8-12H2,1-3H3,(H,20,25)
• InChIKey: CJZYZCHUHJLMJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3813696
• LogD (pH = 7.4): 1.2242343
• Log P: 1.5326906
• 摩尔折射率: 103.8202 cm^3
• 极化性: 38.04846 Å^3
• 极化表面积: 74.5 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: 1
• Log P: 0.71
• LOG S: -4.33
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6