2-(4-{[3-(aminomethyl)piperidin-1-yl]methyl}phenyl)-5,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 720504
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1ccc(CN2CC(CN)CCC2)cc1
• Canonical SMILES: NCC1CCCN(C1)Cc1ccc(cc1)c1nc(C)c(c(=O)[nH]1)C
• InChI: InChI=1S/C19H26N4O/c1-13-14(2)21-18(22-19(13)24)17-7-5-15(6-8-17)11-23-9-3-4-16(10-20)12-23/h5-8,16H,3-4,9-12,20H2,1-2H3,(H,21,22,24)
• InChIKey: PUIVEXGVYPSJCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(aminomethyl)piperidin-1-yl]methyl}phenyl)-5,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(4-{[3-(aminomethyl)piperidin-1-yl]methyl}phenyl)-5,6-dimethyl-3H-pyrimidin-4-one
• 别名: 2-(4-{[3-(aminomethyl)piperidin-1-yl]methyl}phenyl)-5,6-dimethylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.062726
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.0940804
• LogD (pH = 7.4): -1.5786908
• Log P: 0.7346492
• 摩尔折射率: 98.8401 cm^3
• 极化性: 37.548367 Å^3
• 极化表面积: 70.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.79
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4