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

• ChemBase编号: 457072
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: n1c([nH]c(=O)cc1C1CCC1)c1ccc(CN(Cc2ccncc2)CC=C)cc1
• Canonical SMILES: C=CCN(Cc1ccncc1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C1CCC1
• InChI: InChI=1S/C24H26N4O/c1-2-14-28(17-19-10-12-25-13-11-19)16-18-6-8-21(9-7-18)24-26-22(15-23(29)27-24)20-4-3-5-20/h2,6-13,15,20H,1,3-5,14,16-17H2,(H,26,27,29)
• InChIKey: HQLLNHYXHJRIHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclobutyl-2-(4-{[(prop-2-en-1-yl)(pyridin-4-ylmethyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-cyclobutyl-2-(4-{[prop-2-en-1-yl(pyridin-4-ylmethyl)amino]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 2-(4-{[allyl(pyridin-4-ylmethyl)amino]methyl}phenyl)-6-cyclobutylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.089121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3901837
• LogD (pH = 7.4): 3.094848
• Log P: 3.379723
• 摩尔折射率: 117.7948 cm^3
• 极化性: 44.484478 Å^3
• 极化表面积: 57.59 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: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -3.44
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8