5-methyl-2-[2-({2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]pyrimidin-4-amine

• ChemBase编号: 329765
• 分子式: C20H27N9
• 平均质量: 393.48868
• 单一同位素质量: 393.23894191
• SMILES: n1c(N2Cc3n(nc(c3)CN3Cc4n(nc(c4)C)CC3)CCC2)ncc(c1N)C
• Canonical SMILES: Cc1cc2n(n1)CCN(C2)Cc1cc2n(n1)CCCN(C2)c1ncc(c(n1)N)C
• InChI: InChI=1S/C20H27N9/c1-14-10-22-20(23-19(14)21)27-4-3-5-28-18(13-27)9-16(25-28)11-26-6-7-29-17(12-26)8-15(2)24-29/h8-10H,3-7,11-13H2,1-2H3,(H2,21,22,23)
• InChIKey: LFJRHZIQXGMLMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-[2-({2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]pyrimidin-4-amine
• IUPAC传统名: 5-methyl-2-[2-({2-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]pyrimidin-4-amine
• 别名: 5-methyl-2-[2-[(2-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)methyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.018186
• LogD (pH = 7.4): 0.97395843
• Log P: 1.1313356
• 摩尔折射率: 137.4784 cm^3
• 极化性: 41.790848 Å^3
• 极化表面积: 93.92 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: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -1.91
• 极化表面积: 93.92 Å^2
• 可自由旋转的化学键: 3