3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-methyl-N-(quinolin-5-ylmethyl)propanamide

• ChemBase编号: 390966
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc2c1cccn2)C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H18N4O3/c1-21(12-13-4-2-6-15-14(13)5-3-9-19-15)17(24)8-11-22-10-7-16(23)20-18(22)25/h2-7,9-10H,8,11-12H2,1H3,(H,20,23,25)
• InChIKey: WWGLCBVDBCRRMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-methyl-N-(quinolin-5-ylmethyl)propanamide
• IUPAC传统名: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-methyl-N-(quinolin-5-ylmethyl)propanamide
• 别名: 3-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-N-methyl-N-(5-quinolinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.7620325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5878097
• LogD (pH = 7.4): 0.6038242
• Log P: 0.6059184
• 摩尔折射率: 91.7995 cm^3
• 极化性: 36.167877 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.8
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 5