1-cyclobutanecarbonyl-4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-1,4-diazepane

• ChemBase编号: 625233
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C(=O)(N1CCN(Cc2cnc(nc2)COC)CCC1)C1CCC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C17H26N4O2/c1-23-13-16-18-10-14(11-19-16)12-20-6-3-7-21(9-8-20)17(22)15-4-2-5-15/h10-11,15H,2-9,12-13H2,1H3
• InChIKey: OQBYFNXTRSMCCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-cyclobutanecarbonyl-4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-1,4-diazepane
• 别名: 1-(cyclobutylcarbonyl)-4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.671472
• LogD (pH = 7.4): 0.517255
• Log P: 0.6060443
• 摩尔折射率: 89.5297 cm^3
• 极化性: 34.449497 Å^3
• 极化表面积: 58.56 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: 0
• Log P: -0.01
• LOG S: -2.82
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5