6-methyl-2-{[2-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]amino}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 735931
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: n12c(nc(cc1NCCNc1[nH]c(=O)cc(n1)C)c1ccccc1)ccn2
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C19H19N7O/c1-13-11-18(27)25-19(23-13)21-10-9-20-17-12-15(14-5-3-2-4-6-14)24-16-7-8-22-26(16)17/h2-8,11-12,20H,9-10H2,1H3,(H2,21,23,25,27)
• InChIKey: YYHXJZZWONTXNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[2-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]amino}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-2-{[2-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]amino}-3H-pyrimidin-4-one
• 别名: 6-methyl-2-({2-[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}amino)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.10196
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.747993
• LogD (pH = 7.4): 1.7629164
• Log P: 1.7708118
• 摩尔折射率: 114.7581 cm^3
• 极化性: 39.46285 Å^3
• 极化表面积: 95.71 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: 4
• 质子供体: 3
• Log P: 1.75
• LOG S: -3.33
• 极化表面积: 100.0 Å^2
• 可自由旋转的化学键: 6