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

• ChemBase编号: 669847
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: c1(nc(cc(=O)[nH]1)C(C)C)c1c(CN(C2CCCCCC2)C)cccc1
• Canonical SMILES: CN(C1CCCCCC1)Cc1ccccc1c1nc(cc(=O)[nH]1)C(C)C
• InChI: InChI=1S/C22H31N3O/c1-16(2)20-14-21(26)24-22(23-20)19-13-9-8-10-17(19)15-25(3)18-11-6-4-5-7-12-18/h8-10,13-14,16,18H,4-7,11-12,15H2,1-3H3,(H,23,24,26)
• InChIKey: LSQKLWSAHAMXLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.893237
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1915911
• LogD (pH = 7.4): 2.2985804
• Log P: 3.5345087
• 摩尔折射率: 108.9928 cm^3
• 极化性: 41.55908 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.36
• LOG S: -5.5
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5