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

• ChemBase编号: 643286
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: n1c([nH]c(=O)cc1C1CC1)c1ccc(CN(Cc2cnccc2)CC)cc1
• Canonical SMILES: CCN(Cc1cccnc1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C1CC1
• InChI: InChI=1S/C22H24N4O/c1-2-26(15-17-4-3-11-23-13-17)14-16-5-7-19(8-6-16)22-24-20(18-9-10-18)12-21(27)25-22/h3-8,11-13,18H,2,9-10,14-15H2,1H3,(H,24,25,27)
• InChIKey: MPJQIMZVHVLKOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.125764
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13450533
• LogD (pH = 7.4): 1.9012748
• Log P: 2.4862864
• 摩尔折射率: 108.7797 cm^3
• 极化性: 41.03304 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.57
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7