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

• ChemBase编号: 516387
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: n12c(nc(cc1NCCc1[nH]c(=O)cc(n1)C)CCC)ccn2
• Canonical SMILES: CCCc1cc(NCCc2nc(C)cc(=O)[nH]2)n2c(n1)ccn2
• InChI: InChI=1S/C16H20N6O/c1-3-4-12-10-15(22-14(20-12)6-8-18-22)17-7-5-13-19-11(2)9-16(23)21-13/h6,8-10,17H,3-5,7H2,1-2H3,(H,19,21,23)
• InChIKey: QNKBLGFOUSDFRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.247043
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1227163
• LogD (pH = 7.4): 1.117417
• Log P: 1.122847
• 摩尔折射率: 100.3492 cm^3
• 极化性: 32.839237 Å^3
• 极化表面积: 83.68 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: 2
• Log P: 1.8
• LOG S: -3.02
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 6