4-(hydroxymethyl)-1-(6-methyl-2-propylpyrimidin-4-yl)azepan-4-ol

• ChemBase编号: 575791
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC(O)(CO)CCC1
• Canonical SMILES: CCCc1nc(C)cc(n1)N1CCCC(CC1)(O)CO
• InChI: InChI=1S/C15H25N3O2/c1-3-5-13-16-12(2)10-14(17-13)18-8-4-6-15(20,11-19)7-9-18/h10,19-20H,3-9,11H2,1-2H3
• InChIKey: YGINNBDFKDZVIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-(6-methyl-2-propylpyrimidin-4-yl)azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-(6-methyl-2-propylpyrimidin-4-yl)azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-(6-methyl-2-propyl-4-pyrimidinyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.835863
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2977033
• LogD (pH = 7.4): 1.4855026
• Log P: 1.583545
• 摩尔折射率: 80.459 cm^3
• 极化性: 30.294418 Å^3
• 极化表面积: 69.48 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: 2
• Log P: 0.98
• LOG S: -2.08
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4