{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amine

• ChemBase编号: 531178
• 分子式: C23H29N5
• 平均质量: 375.50986
• 单一同位素质量: 375.24229595
• SMILES: c1(c(c[nH]n1)CNCCc1nc2c(c(n1)C)CCCC2)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1nc(CCNCc2c[nH]nc2c2ccc(c(c2)C)C)nc2c1CCCC2
• InChI: InChI=1S/C23H29N5/c1-15-8-9-18(12-16(15)2)23-19(14-25-28-23)13-24-11-10-22-26-17(3)20-6-4-5-7-21(20)27-22/h8-9,12,14,24H,4-7,10-11,13H2,1-3H3,(H,25,28)
• InChIKey: UTNSCTFHENJRQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amine
• IUPAC传统名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amine
• 别名: N-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.5104685
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5895602
• LogD (pH = 7.4): 2.9720716
• Log P: 4.8046103
• 摩尔折射率: 114.9769 cm^3
• 极化性: 44.678856 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.07
• LOG S: -5.23
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6