6-cyclopropyl-2-[4-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 821757
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: n1c([nH]c(=O)cc1C1CC1)c1ccc(CN(C(Cc2nccc(c2)C)C)C)cc1
• Canonical SMILES: CN(C(Cc1nccc(c1)C)C)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C1CC1
• InChI: InChI=1S/C24H28N4O/c1-16-10-11-25-21(12-16)13-17(2)28(3)15-18-4-6-20(7-5-18)24-26-22(19-8-9-19)14-23(29)27-24/h4-7,10-12,14,17,19H,8-9,13,15H2,1-3H3,(H,26,27,29)
• InChIKey: WUDUUXYKXKQGGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.753466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37693876
• LogD (pH = 7.4): 1.939967
• Log P: 3.0610616
• 摩尔折射率: 117.6683 cm^3
• 极化性: 44.567417 Å^3
• 极化表面积: 57.59 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: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.29
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7