N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 725669
• 分子式: C14H18N4O3S
• 平均质量: 322.38272
• 单一同位素质量: 322.10996146
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)NCC(c1c(ccs1)C)N(C)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)NCC(c1sccc1C)N(C)C
• InChI: InChI=1S/C14H18N4O3S/c1-8-4-5-22-12(8)10(18(2)3)7-15-13(20)9-6-11(19)17-14(21)16-9/h4-6,10H,7H2,1-3H3,(H,15,20)(H2,16,17,19,21)
• InChIKey: QEULQJMZMLYMFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.926544
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2769551
• LogD (pH = 7.4): -0.5198397
• Log P: -0.048890684
• 摩尔折射率: 84.2265 cm^3
• 极化性: 31.583746 Å^3
• 极化表面积: 90.54 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: 3
• Log P: 0.56
• LOG S: -2.03
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 5