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

• ChemBase编号: 564275
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1([nH]c(=O)cc(n1)CCOC)c1cc(CN(Cc2cn(nc2)C)CC)ccc1
• Canonical SMILES: COCCc1cc(=O)[nH]c(n1)c1cccc(c1)CN(Cc1cnn(c1)C)CC
• InChI: InChI=1S/C21H27N5O2/c1-4-26(15-17-12-22-25(2)13-17)14-16-6-5-7-18(10-16)21-23-19(8-9-28-3)11-20(27)24-21/h5-7,10-13H,4,8-9,14-15H2,1-3H3,(H,23,24,27)
• InChIKey: JJDFLNAURDEDLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.104259
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7921757
• LogD (pH = 7.4): 0.9616868
• Log P: 1.3878756
• 摩尔折射率: 123.8069 cm^3
• 极化性: 41.910984 Å^3
• 极化表面积: 71.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.68
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 9