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

• ChemBase编号: 433363
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: n12c(nc(cc1N1CCN(c3nc([nH]c(=O)c3)N)CC1)C(C)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N1CCN(CC1)c1cc(=O)[nH]c(n1)N)C(C)C
• InChI: InChI=1S/C18H24N8O/c1-11(2)13-9-17(26-15(20-13)8-12(3)23-26)25-6-4-24(5-7-25)14-10-16(27)22-18(19)21-14/h8-11H,4-7H2,1-3H3,(H3,19,21,22,27)
• InChIKey: DDRBZXVHKLUJLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.053518
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.4854711
• LogD (pH = 7.4): 1.533151
• Log P: 1.5424862
• 摩尔折射率: 123.0557 cm^3
• 极化性: 38.00888 Å^3
• 极化表面积: 104.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.81
• 极化表面积: 108.44 Å^2
• 可自由旋转的化学键: 3