1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one

• ChemBase编号: 821201
• 分子式: C18H26N8O
• 平均质量: 370.45204
• 单一同位素质量: 370.22295749
• SMILES: n1c(N2CCN(C(=O)CCc3nn4c(c3)CNCC4)CC2)cc(nc1N)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(n1)N)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H26N8O/c1-13-10-16(22-18(19)21-13)24-6-8-25(9-7-24)17(27)3-2-14-11-15-12-20-4-5-26(15)23-14/h10-11,20H,2-9,12H2,1H3,(H2,19,21,22)
• InChIKey: MFCORKSAZYUICZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• IUPAC传统名: 1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• 别名: 4-methyl-6-{4-[3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoyl]-1-piperazinyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.01899
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.2553577
• LogD (pH = 7.4): -1.4341018
• Log P: -0.30500948
• 摩尔折射率: 115.9826 cm^3
• 极化性: 38.620544 Å^3
• 极化表面积: 105.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.93
• LOG S: -2.42
• 极化表面积: 105.2 Å^2
• 可自由旋转的化学键: 4