5-{2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 636418
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C18H28N4O4/c1-13-15(17(24)20-14(2)19-13)9-16(23)22-7-8-26-12-18(25,11-22)10-21-5-3-4-6-21/h25H,3-12H2,1-2H3,(H,19,20,24)
• InChIKey: CSVRHXCSAGXYJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-{2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-2,6-dimethylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.459632
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.8840885
• LogD (pH = 7.4): -3.332525
• Log P: -2.1599147
• 摩尔折射率: 97.8946 cm^3
• 极化性: 37.49463 Å^3
• 极化表面积: 94.47 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: 0.33
• LOG S: -2.63
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 4