[4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-oxazepan-6-yl]methanol

• ChemBase编号: 689562
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: c1(N2CC(COCC2)CO)nc(ncc1CCC)C
• Canonical SMILES: CCCc1cnc(nc1N1CCOCC(C1)CO)C
• InChI: InChI=1S/C14H23N3O2/c1-3-4-13-7-15-11(2)16-14(13)17-5-6-19-10-12(8-17)9-18/h7,12,18H,3-6,8-10H2,1-2H3
• InChIKey: ZRJWLCNMXFJSFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-oxazepan-6-yl]methanol
• IUPAC传统名: [4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-oxazepan-6-yl]methanol
• 别名: [4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-oxazepan-6-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.357804
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1253418
• LogD (pH = 7.4): 1.7390176
• Log P: 1.7575511
• 摩尔折射率: 76.2562 cm^3
• 极化性: 28.529505 Å^3
• 极化表面积: 58.48 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: 1
• Log P: 0.71
• LOG S: -1.74
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4