N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 712171
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(C(=O)NC(c2c(nc(nc2)N2CCCCCCC2)C)C)ncoc1C
• Canonical SMILES: CC(c1cnc(nc1C)N1CCCCCCC1)NC(=O)c1ncoc1C
• InChI: InChI=1S/C19H27N5O2/c1-13(22-18(25)17-15(3)26-12-21-17)16-11-20-19(23-14(16)2)24-9-7-5-4-6-8-10-24/h11-13H,4-10H2,1-3H3,(H,22,25)
• InChIKey: DJHJCSIXUXDYRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-5-methyl-1,3-oxazole-4-carboxamide
• 别名: N-{1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]ethyl}-5-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.306546
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4414072
• LogD (pH = 7.4): 2.4499958
• Log P: 2.4501066
• 摩尔折射率: 101.526 cm^3
• 极化性: 37.49303 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.96
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4