2-(4-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}phenyl)-6-ethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 425716
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1([nH]c(=O)cc(n1)CC)c1ccc(CN(Cc2nc3c([nH]2)cccc3)C)cc1
• Canonical SMILES: CCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C22H23N5O/c1-3-17-12-21(28)26-22(23-17)16-10-8-15(9-11-16)13-27(2)14-20-24-18-6-4-5-7-19(18)25-20/h4-12H,3,13-14H2,1-2H3,(H,24,25)(H,23,26,28)
• InChIKey: QYNXQERNOWYZDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}phenyl)-6-ethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(4-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}phenyl)-6-ethyl-3H-pyrimidin-4-one
• 别名: 2-(4-{[(1H-benzimidazol-2-ylmethyl)(methyl)amino]methyl}phenyl)-6-ethyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.074538
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5300201
• LogD (pH = 7.4): 2.9229562
• Log P: 3.09498
• 摩尔折射率: 111.7561 cm^3
• 极化性: 43.31647 Å^3
• 极化表面积: 73.38 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: 2.86
• LOG S: -4.37
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 6