N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 353624
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)Cn1c(=O)nccc1
• Canonical SMILES: O=C(Cn1cccnc1=O)Nc1nn(c2c1c(ccc2)N1CCOCC1)C
• InChI: InChI=1S/C18H20N6O3/c1-22-13-4-2-5-14(23-8-10-27-11-9-23)16(13)17(21-22)20-15(25)12-24-7-3-6-19-18(24)26/h2-7H,8-12H2,1H3,(H,20,21,25)
• InChIKey: DKZREMVWDQVPMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.091713
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.42028025
• LogD (pH = 7.4): 0.4202091
• Log P: 0.4202937
• 摩尔折射率: 113.3851 cm^3
• 极化性: 38.103695 Å^3
• 极化表面积: 92.06 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: -0.2
• LOG S: -3.02
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 4