4-(hydroxymethyl)-1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}azepan-4-ol

• ChemBase编号: 354955
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(c(c(ncn1)Oc1c(nccc1)C)C)N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)c1ncnc(c1C)Oc1cccnc1C
• InChI: InChI=1S/C18H24N4O3/c1-13-16(22-9-4-6-18(24,11-23)7-10-22)20-12-21-17(13)25-15-5-3-8-19-14(15)2/h3,5,8,12,23-24H,4,6-7,9-11H2,1-2H3
• InChIKey: HOCVNEWIPYHOCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-{5-methyl-6-[(2-methyl-3-pyridinyl)oxy]-4-pyrimidinyl}-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.835863
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0754093
• LogD (pH = 7.4): 1.3385017
• Log P: 1.3431896
• 摩尔折射率: 96.0453 cm^3
• 极化性: 36.06444 Å^3
• 极化表面积: 91.6 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: 6
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.49
• 极化表面积: 91.6 Å^2
• 可自由旋转的化学键: 4