5-methyl-1-{2-oxo-2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 440551
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccn1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H22N4O4/c1-13-9-22(18(25)20-17(13)24)11-16(23)21-8-4-6-15(10-21)26-12-14-5-2-3-7-19-14/h2-3,5,7,9,15H,4,6,8,10-12H2,1H3,(H,20,24,25)
• InChIKey: DIWFCKQIXBNHIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-{2-oxo-2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-methyl-1-{2-oxo-2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethyl}-3H-pyrimidine-2,4-dione
• 别名: 5-methyl-1-{2-oxo-2-[3-(2-pyridinylmethoxy)-1-piperidinyl]ethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11896295
• LogD (pH = 7.4): -0.11198712
• Log P: -0.11081001
• 摩尔折射率: 93.1115 cm^3
• 极化性: 36.052597 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -1.72
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 5