2-(2-methoxyethyl)-6-(1-methylpiperidin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 703137
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: n1c(cc(=O)[nH]c1CCOC)C1CCN(CC1)C
• Canonical SMILES: COCCc1nc(cc(=O)[nH]1)C1CCN(CC1)C
• InChI: InChI=1S/C13H21N3O2/c1-16-6-3-10(4-7-16)11-9-13(17)15-12(14-11)5-8-18-2/h9-10H,3-8H2,1-2H3,(H,14,15,17)
• InChIKey: KKMWYWUJZQBJHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-6-(1-methylpiperidin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(2-methoxyethyl)-6-(1-methylpiperidin-4-yl)-3H-pyrimidin-4-one
• 别名: 2-(2-methoxyethyl)-6-(1-methylpiperidin-4-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.445635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3234637
• LogD (pH = 7.4): -1.7437475
• Log P: -0.5912946
• 摩尔折射率: 71.8421 cm^3
• 极化性: 27.13649 Å^3
• 极化表面积: 53.93 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: -1.04
• LOG S: -1.45
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4