2-[3-({[2-(1H-imidazol-1-yl)ethyl](methyl)amino}methyl)phenyl]-6-(oxan-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 774239
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: n1c([nH]c(=O)cc1C1CCOCC1)c1cc(CN(CCn2cncc2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)c1[nH]c(=O)cc(n1)C1CCOCC1)CCn1ccnc1
• InChI: InChI=1S/C22H27N5O2/c1-26(9-10-27-8-7-23-16-27)15-17-3-2-4-19(13-17)22-24-20(14-21(28)25-22)18-5-11-29-12-6-18/h2-4,7-8,13-14,16,18H,5-6,9-12,15H2,1H3,(H,24,25,28)
• InChIKey: XFPWKQJJWQADNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({[2-(1H-imidazol-1-yl)ethyl](methyl)amino}methyl)phenyl]-6-(oxan-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[3-({[2-(imidazol-1-yl)ethyl](methyl)amino}methyl)phenyl]-6-(oxan-4-yl)-3H-pyrimidin-4-one
• 别名: 2-(3-{[[2-(1H-imidazol-1-yl)ethyl](methyl)amino]methyl}phenyl)-6-(tetrahydro-2H-pyran-4-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.173659
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6000289
• LogD (pH = 7.4): 0.31492534
• Log P: 1.1175227
• 摩尔折射率: 114.8674 cm^3
• 极化性: 43.034264 Å^3
• 极化表面积: 71.75 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: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.81
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7