4-(5-propylpyrimidin-4-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 777468
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1(c2ncncc2CCC)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: CCCc1cncnc1N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H28N4O2/c1-2-5-15-10-18-14-19-16(15)21-8-9-23-13-17(22,12-21)11-20-6-3-4-7-20/h10,14,22H,2-9,11-13H2,1H3
• InChIKey: MWFLHGIULGDSSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-propylpyrimidin-4-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(5-propylpyrimidin-4-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-(5-propylpyrimidin-4-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.7005225
• LogD (pH = 7.4): -0.05132836
• Log P: 1.6541709
• 摩尔折射率: 92.1943 cm^3
• 极化性: 34.924522 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.266912
• 质子受体: 6

Provided by Chembridge

• 质子供体: 1
• Log P: 1.51
• LOG S: -1.16
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5