4-(5,6-dimethylpyrimidin-4-yl)-N-(1-methyl-1H-indazol-5-yl)piperazine-1-carboxamide

• ChemBase编号: 609103
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(c(c(ncn1)C)C)N1CCN(C(=O)Nc2cc3c(n(nc3)C)cc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncnc(c1C)C)Nc1ccc2c(c1)cnn2C
• InChI: InChI=1S/C19H23N7O/c1-13-14(2)20-12-21-18(13)25-6-8-26(9-7-25)19(27)23-16-4-5-17-15(10-16)11-22-24(17)3/h4-5,10-12H,6-9H2,1-3H3,(H,23,27)
• InChIKey: CZWRTJSLFOSCGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5,6-dimethylpyrimidin-4-yl)-N-(1-methyl-1H-indazol-5-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(5,6-dimethylpyrimidin-4-yl)-N-(1-methylindazol-5-yl)piperazine-1-carboxamide
• 别名: 4-(5,6-dimethylpyrimidin-4-yl)-N-(1-methyl-1H-indazol-5-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.139904
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.364608
• LogD (pH = 7.4): 1.8150458
• Log P: 1.8254793
• 摩尔折射率: 117.7813 cm^3
• 极化性: 39.67813 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.71
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2