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

• ChemBase编号: 793692
• 分子式: C24H23N5O
• 平均质量: 397.47232
• 单一同位素质量: 397.19026038
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1ccc(CN(CCc2ncccc2)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)c1[nH]c(=O)cc(n1)c1cccnc1)CCc1ccccn1
• InChI: InChI=1S/C24H23N5O/c1-29(14-11-21-6-2-3-13-26-21)17-18-7-9-19(10-8-18)24-27-22(15-23(30)28-24)20-5-4-12-25-16-20/h2-10,12-13,15-16H,11,14,17H2,1H3,(H,27,28,30)
• InChIKey: UVGBJGKLZSGZJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.254477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9235705
• LogD (pH = 7.4): 0.741817
• Log P: 1.7363149
• 摩尔折射率: 118.722 cm^3
• 极化性: 44.926193 Å^3
• 极化表面积: 70.48 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: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.48
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7