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

• ChemBase编号: 326113
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CCC(CC1)OCc1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1ccccn1)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H22N4O4/c1-12-15(17(24)21-18(25)20-12)10-16(23)22-8-5-14(6-9-22)26-11-13-4-2-3-7-19-13/h2-4,7,14H,5-6,8-11H2,1H3,(H2,20,21,24,25)
• InChIKey: ZDJXQOPVKAKXDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{2-oxo-2-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methyl-5-{2-oxo-2-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]ethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-methyl-5-{2-oxo-2-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]ethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.9377775
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.95162845
• LogD (pH = 7.4): -0.944819
• Log P: -0.9434727
• 摩尔折射率: 94.4365 cm^3
• 极化性: 36.052597 Å^3
• 极化表面积: 100.63 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: 2
• Log P: 0.7
• LOG S: -1.11
• 极化表面积: 108.15 Å^2
• 可自由旋转的化学键: 5