4-{2-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-6-methylpyrimidin-2-amine

• ChemBase编号: 593340
• 分子式: C21H24FN7
• 平均质量: 393.4605632
• 单一同位素质量: 393.20772202
• SMILES: c12n(nc(c1)CN1Cc3c(CC1)ccc(c3)F)CCN(c1nc(nc(c1)C)N)C2
• Canonical SMILES: Fc1ccc2c(c1)CN(CC2)Cc1cc2n(n1)CCN(C2)c1cc(C)nc(n1)N
• InChI: InChI=1S/C21H24FN7/c1-14-8-20(25-21(23)24-14)28-6-7-29-19(13-28)10-18(26-29)12-27-5-4-15-2-3-17(22)9-16(15)11-27/h2-3,8-10H,4-7,11-13H2,1H3,(H2,23,24,25)
• InChIKey: OWSMYUAPHDYCFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{2-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-6-methylpyrimidin-2-amine
• 别名: 4-[2-[(7-fluoro-3,4-dihydro-2(1H)-isoquinolinyl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.011522
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.932839
• LogD (pH = 7.4): 1.7070183
• Log P: 2.5642087
• 摩尔折射率: 124.2859 cm^3
• 极化性: 41.0367 Å^3
• 极化表面积: 76.1 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: 1.42
• LOG S: -2.27
• 极化表面积: 76.1 Å^2
• 可自由旋转的化学键: 3