4-hydroxy-2-(4-methylphenyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)pyrimidine-5-carboxamide

• ChemBase编号: 378208
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1c(c(C(=O)NC2Cc3c([nH]nc3)CC2)cnc1c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C19H19N5O2/c1-11-2-4-12(5-3-11)17-20-10-15(19(26)23-17)18(25)22-14-6-7-16-13(8-14)9-21-24-16/h2-5,9-10,14H,6-8H2,1H3,(H,21,24)(H,22,25)(H,20,23,26)
• InChIKey: HXACATPKPTUJGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-(4-methylphenyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-(4-methylphenyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-(4-methylphenyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.795152
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.45774
• LogD (pH = 7.4): 3.4576871
• Log P: 3.4578586
• 摩尔折射率: 110.1114 cm^3
• 极化性: 37.064056 Å^3
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.68
• LOG S: -4.04
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 3