ethyl 4-{[(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)amino]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 531499
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(c(c[nH]n1)CNC1c2c(nc(nc2)C(C)(C)C)CC(C1)(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CNC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C21H31N5O2/c1-7-28-18(27)17-13(11-24-26-17)10-22-15-8-21(5,6)9-16-14(15)12-23-19(25-16)20(2,3)4/h11-12,15,22H,7-10H2,1-6H3,(H,24,26)
• InChIKey: JCEJGKGTDOGRRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)amino]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-{[(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)amino]methyl}-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-{[(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl)amino]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.968682
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8856859
• LogD (pH = 7.4): 3.4908473
• Log P: 3.811483
• 摩尔折射率: 109.7807 cm^3
• 极化性: 42.112732 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.06
• LOG S: -5.15
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5