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

• ChemBase编号: 671942
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: n12c(nc(cc1N1CCN(c3nc(nc(c3)C)N)CC1)C(C)C)cc(n2)C
• Canonical SMILES: Cc1nc(N)nc(c1)N1CCN(CC1)c1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C19H26N8/c1-12(2)15-11-18(27-17(22-15)10-14(4)24-27)26-7-5-25(6-8-26)16-9-13(3)21-19(20)23-16/h9-12H,5-8H2,1-4H3,(H2,20,21,23)
• InChIKey: VRZLVAIEUMSKAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{4-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-(4-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-6-methylpyrimidin-2-amine
• 别名: 4-[4-(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1-piperazinyl]-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.018991
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.9086026
• LogD (pH = 7.4): 2.0563908
• Log P: 2.746987
• 摩尔折射率: 118.6042 cm^3
• 极化性: 39.21909 Å^3
• 极化表面积: 88.47 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: 1
• Log P: 2.57
• LOG S: -4.07
• 极化表面积: 88.47 Å^2
• 可自由旋转的化学键: 3