3-{5-[(2-aminopyridin-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 315417
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n12c(cc(n1)CCC(=O)N1CCOCC1)CN(Cc1c(nccc1)N)CC2
• Canonical SMILES: O=C(N1CCOCC1)CCc1nn2c(c1)CN(CC2)Cc1cccnc1N
• InChI: InChI=1S/C19H26N6O2/c20-19-15(2-1-5-21-19)13-23-6-7-25-17(14-23)12-16(22-25)3-4-18(26)24-8-10-27-11-9-24/h1-2,5,12H,3-4,6-11,13-14H2,(H2,20,21)
• InChIKey: XJLULTHUQFMLIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2-aminopyridin-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{5-[(2-aminopyridin-3-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 3-{[2-[3-(4-morpholinyl)-3-oxopropyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]methyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.89603007
• LogD (pH = 7.4): -0.2756669
• Log P: -0.25854692
• 摩尔折射率: 115.0571 cm^3
• 极化性: 39.130165 Å^3
• 极化表面积: 89.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.6
• 极化表面积: 89.51 Å^2
• 可自由旋转的化学键: 5