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

• ChemBase编号: 343467
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1c([nH]c(=O)cc1C1CCC1)c1ccc(CN(C2CCOCC2)C)cc1
• Canonical SMILES: O=c1[nH]c(nc(c1)C1CCC1)c1ccc(cc1)CN(C1CCOCC1)C
• InChI: InChI=1S/C21H27N3O2/c1-24(18-9-11-26-12-10-18)14-15-5-7-17(8-6-15)21-22-19(13-20(25)23-21)16-3-2-4-16/h5-8,13,16,18H,2-4,9-12,14H2,1H3,(H,22,23,25)
• InChIKey: PASCHALZGNSADM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclobutyl-2-(4-{[methyl(oxan-4-yl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-cyclobutyl-2-(4-{[methyl(oxan-4-yl)amino]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-cyclobutyl-2-(4-{[methyl(tetrahydro-2H-pyran-4-yl)amino]methyl}phenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.847453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0303028
• LogD (pH = 7.4): 0.3413917
• Log P: 1.5415874
• 摩尔折射率: 104.6519 cm^3
• 极化性: 39.66007 Å^3
• 极化表面积: 53.93 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.29
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5