2-[4-({methyl[(1-methylpiperidin-4-yl)methyl]amino}methyl)phenyl]-6-(pyridin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 375565
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1ccc(CN(CC2CCN(CC2)C)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1cccnc1)CC1CCN(CC1)C
• InChI: InChI=1S/C24H29N5O/c1-28-12-9-19(10-13-28)17-29(2)16-18-5-7-20(8-6-18)24-26-22(14-23(30)27-24)21-4-3-11-25-15-21/h3-8,11,14-15,19H,9-10,12-13,16-17H2,1-2H3,(H,26,27,30)
• InChIKey: HPBQSMKHWGDBOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({methyl[(1-methylpiperidin-4-yl)methyl]amino}methyl)phenyl]-6-(pyridin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[4-({methyl[(1-methylpiperidin-4-yl)methyl]amino}methyl)phenyl]-6-(pyridin-3-yl)-3H-pyrimidin-4-one
• 别名: 2-[4-({methyl[(1-methylpiperidin-4-yl)methyl]amino}methyl)phenyl]-6-pyridin-3-ylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.699185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.8213425
• LogD (pH = 7.4): -2.0458086
• Log P: 0.9757092
• 摩尔折射率: 122.3582 cm^3
• 极化性: 46.315556 Å^3
• 极化表面积: 60.83 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: 2.05
• LOG S: -3.89
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6