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

• ChemBase编号: 459045
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: n1c([nH]c(=O)cc1c1ccncc1)c1ccc(CN(CC2CCN(CC2)C)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1ccncc1)CC1CCN(CC1)C
• InChI: InChI=1S/C24H29N5O/c1-28-13-9-19(10-14-28)17-29(2)16-18-3-5-21(6-4-18)24-26-22(15-23(30)27-24)20-7-11-25-12-8-20/h3-8,11-12,15,19H,9-10,13-14,16-17H2,1-2H3,(H,26,27,30)
• InChIKey: OUVWARWKURNCDM-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-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[4-({methyl[(1-methylpiperidin-4-yl)methyl]amino}methyl)phenyl]-6-(pyridin-4-yl)-3H-pyrimidin-4-one
• 别名: 2-[4-({methyl[(1-methylpiperidin-4-yl)methyl]amino}methyl)phenyl]-6-pyridin-4-ylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.699626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.821857
• LogD (pH = 7.4): -2.045979
• Log P: 0.9759676
• 摩尔折射率: 122.3582 cm^3
• 极化性: 46.314823 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