2-{2-[(dipropylamino)methyl]phenyl}-6-ethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 609594
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1([nH]c(=O)cc(n1)CC)c1c(CN(CCC)CCC)cccc1
• Canonical SMILES: CCCN(Cc1ccccc1c1nc(CC)cc(=O)[nH]1)CCC
• InChI: InChI=1S/C19H27N3O/c1-4-11-22(12-5-2)14-15-9-7-8-10-17(15)19-20-16(6-3)13-18(23)21-19/h7-10,13H,4-6,11-12,14H2,1-3H3,(H,20,21,23)
• InChIKey: AWSGFWWDWADDAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(dipropylamino)methyl]phenyl}-6-ethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{2-[(dipropylamino)methyl]phenyl}-6-ethyl-3H-pyrimidin-4-one
• 别名: 2-{2-[(dipropylamino)methyl]phenyl}-6-ethylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.881627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3515358
• LogD (pH = 7.4): 1.5057106
• Log P: 2.736455
• 摩尔折射率: 97.4512 cm^3
• 极化性: 36.759342 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.46
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 8