N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-5-methyl-1H-indazole-3-carboxamide

• ChemBase编号: 647229
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)NC1c2c(nc(nc2)C(C)(C)C)CC(C1)(C)C
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C23H29N5O/c1-13-7-8-16-14(9-13)19(28-27-16)20(29)25-17-10-23(5,6)11-18-15(17)12-24-21(26-18)22(2,3)4/h7-9,12,17H,10-11H2,1-6H3,(H,25,29)(H,27,28)
• InChIKey: OWQZDQFUOFKTSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-5-methyl-1H-indazole-3-carboxamide
• IUPAC传统名: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-5-methyl-1H-indazole-3-carboxamide
• 别名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-5-methyl-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.409617
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.8901067
• LogD (pH = 7.4): 4.8864555
• Log P: 4.8905683
• 摩尔折射率: 115.1028 cm^3
• 极化性: 44.585884 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 3.51
• LOG S: -5.05
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3