6-methyl-5-[2-oxo-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 587908
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(=CC1)c1ccccc1)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H19N3O3/c1-12-15(17(23)20-18(24)19-12)11-16(22)21-9-7-14(8-10-21)13-5-3-2-4-6-13/h2-7H,8-11H2,1H3,(H2,19,20,23,24)
• InChIKey: XXTBRXFMYBYXCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[2-oxo-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methyl-5-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-methyl-5-[2-oxo-2-(4-phenyl-3,6-dihydropyridin-1(2H)-yl)ethyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.937766
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6673034
• LogD (pH = 7.4): 0.6660763
• Log P: 0.6673191
• 摩尔折射率: 91.5091 cm^3
• 极化性: 34.196476 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.52
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 3