N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 780325
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(c2c(C(NC(=O)c3c(=O)[nH]cnc3)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(c1cnc[nH]c1=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C21H23N5O2/c1-13-6-4-5-7-17(13)26-18-9-21(2,3)8-16(14(18)11-24-26)25-20(28)15-10-22-12-23-19(15)27/h4-7,10-12,16H,8-9H2,1-3H3,(H,25,28)(H,22,23,27)
• InChIKey: BESGNHCGDAFIIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1096952
• LogD (pH = 7.4): 2.1031494
• Log P: 2.1098597
• 摩尔折射率: 106.9049 cm^3
• 极化性: 40.788673 Å^3
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.154298

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.39
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 3