2-(2-{[methyl({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})amino]methyl}phenyl)-3,4,5,6,7,8-hexahydroquinazolin-4-one

• ChemBase编号: 613676
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1([nH]c(=O)c2c(n1)CCCC2)c1c(CN(Cc2cn(nc2)C(C)C)C)cccc1
• Canonical SMILES: CN(Cc1ccccc1c1nc2CCCCc2c(=O)[nH]1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C23H29N5O/c1-16(2)28-14-17(12-24-28)13-27(3)15-18-8-4-5-9-19(18)22-25-21-11-7-6-10-20(21)23(29)26-22/h4-5,8-9,12,14,16H,6-7,10-11,13,15H2,1-3H3,(H,25,26,29)
• InChIKey: CCLMPQVTZJCHRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[methyl({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})amino]methyl}phenyl)-3,4,5,6,7,8-hexahydroquinazolin-4-one
• IUPAC传统名: 2-[2-({[(1-isopropylpyrazol-4-yl)methyl](methyl)amino}methyl)phenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
• 别名: 2-(2-{[[(1-isopropyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}phenyl)-5,6,7,8-tetrahydro-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 9.028081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0944599
• LogD (pH = 7.4): 2.8011758
• Log P: 3.0874026
• 摩尔折射率: 128.7453 cm^3
• 极化性: 44.176342 Å^3
• 极化表面积: 62.52 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: 1
• Log P: 2.64
• LOG S: -4.3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6