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

• ChemBase编号: 614912
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(C(=O)NC(c2c(nc(nc2)N2CCCCCCC2)C)C)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)NC(c1cnc(nc1C)N1CCCCCCC1)C
• InChI: InChI=1S/C20H29N5O2/c1-4-17-18(22-13-27-17)19(26)23-14(2)16-12-21-20(24-15(16)3)25-10-8-6-5-7-9-11-25/h12-14H,4-11H2,1-3H3,(H,23,26)
• InChIKey: ZGIDPLZRBNFKPY-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-ethyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-5-ethyl-1,3-oxazole-4-carboxamide
• 别名: N-{1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]ethyl}-5-ethyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.2681465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9639297
• LogD (pH = 7.4): 2.9725182
• Log P: 2.9726288
• 摩尔折射率: 106.05 cm^3
• 极化性: 39.328117 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.28
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4