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

• ChemBase编号: 468779
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1ccc(CN(Cc2cnccc2)C)cc1
• Canonical SMILES: CN(Cc1cccnc1)Cc1ccc(cc1)c1[nH]c(=O)cc(n1)c1cccnc1
• InChI: InChI=1S/C23H21N5O/c1-28(16-18-4-2-10-24-13-18)15-17-6-8-19(9-7-17)23-26-21(12-22(29)27-23)20-5-3-11-25-14-20/h2-14H,15-16H2,1H3,(H,26,27,29)
• InChIKey: CCCWYDUADURBKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.074555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5259458
• LogD (pH = 7.4): 1.2228181
• Log P: 1.5734317
• 摩尔折射率: 114.5448 cm^3
• 极化性: 43.156425 Å^3
• 极化表面积: 70.48 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: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.1
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6