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

• ChemBase编号: 361159
• 分子式: C20H19N7O2
• 平均质量: 389.41056
• 单一同位素质量: 389.16002288
• SMILES: n1(ncc(c1)c1nc(ncc1)NCc1[nH]c(=O)cc(n1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)c1ccnc(n1)NCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C20H19N7O2/c1-13-9-19(28)26-18(24-13)11-22-20-21-8-7-15(25-20)14-10-23-27(12-14)16-5-3-4-6-17(16)29-2/h3-10,12H,11H2,1-2H3,(H,21,22,25)(H,24,26,28)
• InChIKey: XMSJSYQKEXDKFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.111378
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.5563856
• LogD (pH = 7.4): 1.549437
• Log P: 1.5568403
• 摩尔折射率: 111.0609 cm^3
• 极化性: 42.247936 Å^3
• 极化表面积: 106.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.31
• 极化表面积: 110.61 Å^2
• 可自由旋转的化学键: 6