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

• ChemBase编号: 721710
• 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)C(C)C)ccn2
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCNc1cc(nc2n1ncc2)C(C)C
• InChI: InChI=1S/C16H20N6O/c1-10(2)12-9-15(22-14(20-12)5-7-18-22)17-6-4-13-19-11(3)8-16(23)21-13/h5,7-10,17H,4,6H2,1-3H3,(H,19,21,23)
• InChIKey: PDTDIHAHWJGZKA-UHFFFAOYSA-N

名称和登记号

名称

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

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): 1.22113
• LogD (pH = 7.4): 1.2158345
• Log P: 1.2212646
• 摩尔折射率: 100.3227 cm^3
• 极化性: 32.838844 Å^3
• 极化表面积: 83.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -2.85
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 5