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

• ChemBase编号: 369539
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(OCc2cnccc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C18H22N4O4/c1-21-17(24)14(10-20-18(21)25)8-16(23)22-7-3-5-15(11-22)26-12-13-4-2-6-19-9-13/h2,4,6,9-10,15H,3,5,7-8,11-12H2,1H3,(H,20,25)
• InChIKey: YESNIPDJRAGITP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.558024
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6060904
• LogD (pH = 7.4): -0.547062
• Log P: -0.5459383
• 摩尔折射率: 93.8155 cm^3
• 极化性: 36.051517 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: 0.5
• LOG S: -0.94
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 5