6-methyl-5-(quinolin-8-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 645701
• 分子式: C14H11N3O2
• 平均质量: 253.25604
• 单一同位素质量: 253.08512661
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)c1c2ncccc2ccc1
• Canonical SMILES: Cc1[nH]c(=O)[nH]c(=O)c1c1cccc2c1nccc2
• InChI: InChI=1S/C14H11N3O2/c1-8-11(13(18)17-14(19)16-8)10-6-2-4-9-5-3-7-15-12(9)10/h2-7H,1H3,(H2,16,17,18,19)
• InChIKey: FTQSJGDQXRMMCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-(quinolin-8-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methyl-5-(quinolin-8-yl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-methyl-5-quinolin-8-ylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.897473
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1657242
• LogD (pH = 7.4): 1.1710746
• Log P: 1.1725242
• 摩尔折射率: 70.1618 cm^3
• 极化性: 27.662052 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.01
• 极化表面积: 78.61 Å^2
• 可自由旋转的化学键: 1