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

• ChemBase编号: 542350
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: n1c([nH]c(=O)cc1C(C)(C)C)c1ccc(CN(Cc2c(cncc2)C)C)cc1
• Canonical SMILES: CN(Cc1ccncc1C)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C(C)(C)C
• InChI: InChI=1S/C23H28N4O/c1-16-13-24-11-10-19(16)15-27(5)14-17-6-8-18(9-7-17)22-25-20(23(2,3)4)12-21(28)26-22/h6-13H,14-15H2,1-5H3,(H,25,26,28)
• InChIKey: BFKWDGMURRETNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.119816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1635338
• LogD (pH = 7.4): 2.9326746
• Log P: 3.489008
• 摩尔折射率: 115.2726 cm^3
• 极化性: 43.53393 Å^3
• 极化表面积: 57.59 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: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -3.37
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6