N-[3-(1H-indazol-1-yl)propyl]-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase编号: 537899
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)NCCCn1ncc2c1cccc2
• Canonical SMILES: O=C(Cc1c(C)[nH]c(=O)[nH]c1=O)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C17H19N5O3/c1-11-13(16(24)21-17(25)20-11)9-15(23)18-7-4-8-22-14-6-3-2-5-12(14)10-19-22/h2-3,5-6,10H,4,7-9H2,1H3,(H,18,23)(H2,20,21,24,25)
• InChIKey: BSTMJHCCXSZIKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-indazol-1-yl)propyl]-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[3-(indazol-1-yl)propyl]-2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)acetamide
• 别名: N-[3-(1H-indazol-1-yl)propyl]-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.938005
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.40821818
• LogD (pH = 7.4): -0.4094312
• Log P: -0.4081889
• 摩尔折射率: 103.3163 cm^3
• 极化性: 35.72225 Å^3
• 极化表面积: 105.12 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: 3
• Log P: 1.33
• LOG S: -2.83
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 6