6-ethyl-2-(3-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 339767
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: c1([nH]c(=O)cc(n1)CC)c1cc(CN(Cc2c3c(cncc3)ccc2)C)ccc1
• Canonical SMILES: CCc1cc(=O)[nH]c(n1)c1cccc(c1)CN(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C24H24N4O/c1-3-21-13-23(29)27-24(26-21)18-7-4-6-17(12-18)15-28(2)16-20-9-5-8-19-14-25-11-10-22(19)20/h4-14H,3,15-16H2,1-2H3,(H,26,27,29)
• InChIKey: HLXZBANCTHSPAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-(3-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-ethyl-2-(3-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-ethyl-2-(3-{[(5-isoquinolinylmethyl)(methyl)amino]methyl}phenyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.281548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31159
• LogD (pH = 7.4): 2.0344248
• Log P: 3.0525408
• 摩尔折射率: 117.8119 cm^3
• 极化性: 45.641907 Å^3
• 极化表面积: 57.59 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: 3.12
• LOG S: -4.66
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6