N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase编号: 363966
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N(Cc1n2c(nc1)cccc2)C
• Canonical SMILES: O=C(N(Cc1cnc2n1cccc2)C)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C16H17N5O3/c1-11-8-20(16(24)18-15(11)23)10-14(22)19(2)9-12-7-17-13-5-3-4-6-21(12)13/h3-8H,9-10H2,1-2H3,(H,18,23,24)
• InChIKey: JQHNHYQSOANDAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• 别名: N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methyl-2-(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.001477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.325692
• LogD (pH = 7.4): -0.71356714
• Log P: -0.68689376
• 摩尔折射率: 87.2918 cm^3
• 极化性: 32.575665 Å^3
• 极化表面积: 87.02 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: 5
• 质子供体: 1
• Log P: -0.04
• LOG S: -2.75
• 极化表面积: 92.47 Å^2
• 可自由旋转的化学键: 4