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

• ChemBase编号: 661901
• 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)NCc1nn(c2c1cc(cc2)C)C
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NCc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C17H19N5O3/c1-10-4-5-14-12(6-10)13(20-21(14)3)7-18-15(23)9-22-8-11(2)16(24)19-17(22)25/h4-6,8H,7,9H2,1-3H3,(H,18,23)(H,19,24,25)
• InChIKey: ADNCEWYNIDECHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001303
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4247366
• LogD (pH = 7.4): 0.42368272
• Log P: 0.42475665
• 摩尔折射率: 102.3893 cm^3
• 极化性: 35.564907 Å^3
• 极化表面积: 96.33 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: 2
• Log P: 0.5
• LOG S: -2.12
• 极化表面积: 101.78 Å^2
• 可自由旋转的化学键: 4