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

• ChemBase编号: 679736
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1([nH]c(=O)cc(n1)CCC)c1c(CN(C2CC2)C2CCN(CC2)C)cccc1
• Canonical SMILES: CCCc1cc(=O)[nH]c(n1)c1ccccc1CN(C1CCN(CC1)C)C1CC1
• InChI: InChI=1S/C23H32N4O/c1-3-6-18-15-22(28)25-23(24-18)21-8-5-4-7-17(21)16-27(19-9-10-19)20-11-13-26(2)14-12-20/h4-5,7-8,15,19-20H,3,6,9-14,16H2,1-2H3,(H,24,25,28)
• InChIKey: PNJGUQFNCUDKJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.8992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8725864
• LogD (pH = 7.4): 0.5757546
• Log P: 1.9269142
• 摩尔折射率: 116.1693 cm^3
• 极化性: 44.19259 Å^3
• 极化表面积: 47.94 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: 2.14
• LOG S: -3.8
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7