4-(6-ethylpyrimidin-4-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 314190
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(N2CC(Cn3nccc3)OCCC2)cc(ncn1)CC
• Canonical SMILES: CCc1ncnc(c1)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C15H21N5O/c1-2-13-9-15(17-12-16-13)19-6-4-8-21-14(10-19)11-20-7-3-5-18-20/h3,5,7,9,12,14H,2,4,6,8,10-11H2,1H3
• InChIKey: NDBDJEGIBYFDSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-ethylpyrimidin-4-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-(6-ethylpyrimidin-4-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 4-(6-ethylpyrimidin-4-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2647772
• LogD (pH = 7.4): 1.7049121
• Log P: 1.7149502
• 摩尔折射率: 93.2853 cm^3
• 极化性: 30.623562 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.12
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4