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

• ChemBase编号: 715976
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1([nH]c(=O)cc(n1)CCn1nccc1)c1ccc(CN(C2CCOCC2)C)cc1
• Canonical SMILES: CN(C1CCOCC1)Cc1ccc(cc1)c1nc(CCn2cccn2)cc(=O)[nH]1
• InChI: InChI=1S/C22H27N5O2/c1-26(20-8-13-29-14-9-20)16-17-3-5-18(6-4-17)22-24-19(15-21(28)25-22)7-12-27-11-2-10-23-27/h2-6,10-11,15,20H,7-9,12-14,16H2,1H3,(H,24,25,28)
• InChIKey: VDPCOLFLOOJMQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.848414
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9660953
• LogD (pH = 7.4): -0.594372
• Log P: 0.60635203
• 摩尔折射率: 125.9667 cm^3
• 极化性: 43.028404 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: 0.49
• LOG S: -2.48
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7