2-(4-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenyl)-3,4,5,6,7,8-hexahydroquinazolin-4-one

• ChemBase编号: 593682
• 分子式: C21H23N3OS
• 平均质量: 365.49182
• 单一同位素质量: 365.15618337
• SMILES: [nH]1c(nc2c(c1=O)CCCC2)c1ccc(CN(Cc2cscc2)C)cc1
• Canonical SMILES: CN(Cc1ccsc1)Cc1ccc(cc1)c1nc2CCCCc2c(=O)[nH]1
• InChI: InChI=1S/C21H23N3OS/c1-24(13-16-10-11-26-14-16)12-15-6-8-17(9-7-15)20-22-19-5-3-2-4-18(19)21(25)23-20/h6-11,14H,2-5,12-13H2,1H3,(H,22,23,25)
• InChIKey: GLKVQXUGPKSMBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenyl)-3,4,5,6,7,8-hexahydroquinazolin-4-one
• IUPAC传统名: 2-(4-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
• 别名: 2-(4-{[methyl(3-thienylmethyl)amino]methyl}phenyl)-5,6,7,8-tetrahydro-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 9.074722
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2883476
• LogD (pH = 7.4): 3.0534315
• Log P: 3.588553
• 摩尔折射率: 107.7803 cm^3
• 极化性: 40.57104 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.96
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5