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

• ChemBase编号: 325922
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc2c1cccn2)C)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H18N4O3/c1-12-9-22(18(25)20-17(12)24)11-16(23)21(2)10-13-5-3-7-15-14(13)6-4-8-19-15/h3-9H,10-11H2,1-2H3,(H,20,24,25)
• InChIKey: ZBZKSFCDADKEGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001406
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74635756
• LogD (pH = 7.4): 0.7631497
• Log P: 0.76445615
• 摩尔折射率: 91.4572 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.08
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 4