N-[3-(1H-indazol-1-yl)propyl]-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase编号: 322957
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NCCCn1ncc2c1cccc2
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C17H19N5O3/c1-12-10-21(17(25)20-16(12)24)11-15(23)18-7-4-8-22-14-6-3-2-5-13(14)9-19-22/h2-3,5-6,9-10H,4,7-8,11H2,1H3,(H,18,23)(H,20,24,25)
• InChIKey: LOBQQNGACFIHSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-indazol-1-yl)propyl]-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[3-(indazol-1-yl)propyl]-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• 别名: N-[3-(1H-indazol-1-yl)propyl]-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.001416
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.03295626
• LogD (pH = 7.4): -0.034002896
• Log P: -0.032929134
• 摩尔折射率: 102.2121 cm^3
• 极化性: 35.72225 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.19
• 极化表面积: 101.78 Å^2
• 可自由旋转的化学键: 6