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

• ChemBase编号: 532135
• 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(Cc2cc(ncc2)C)C)cc1
• Canonical SMILES: CN(Cc1ccnc(c1)C)Cc1ccc(cc1)c1[nH]c(=O)cc(n1)c1cccnc1
• InChI: InChI=1S/C24H23N5O/c1-17-12-19(9-11-26-17)16-29(2)15-18-5-7-20(8-6-18)24-27-22(13-23(30)28-24)21-4-3-10-25-14-21/h3-14H,15-16H2,1-2H3,(H,27,28,30)
• InChIKey: JMPLTZLTLHUBPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.092223
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5827506
• LogD (pH = 7.4): 1.1952426
• Log P: 1.7144163
• 摩尔折射率: 119.1363 cm^3
• 极化性: 44.922752 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: 2.14
• LOG S: -2.63
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6