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

• ChemBase编号: 735560
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: n12c(cc(n1)CN(Cc1cnc(nc1)N)C)CN(Cc1oc(cc1)C)CC2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)Cc1ccc(o1)C)Cc1cnc(nc1)N
• InChI: InChI=1S/C19H25N7O/c1-14-3-4-18(27-14)13-25-5-6-26-17(12-25)7-16(23-26)11-24(2)10-15-8-21-19(20)22-9-15/h3-4,7-9H,5-6,10-13H2,1-2H3,(H2,20,21,22)
• InChIKey: LLQQVSJSINJATN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[methyl({5-[(5-methylfuran-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)amino]methyl}pyrimidin-2-amine
• IUPAC传统名: 5-{[methyl({5-[(5-methylfuran-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)amino]methyl}pyrimidin-2-amine
• 别名: 5-{[methyl({5-[(5-methyl-2-furyl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)amino]methyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.580513
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.47613922
• LogD (pH = 7.4): 0.70567805
• Log P: 0.7489514
• 摩尔折射率: 117.5096 cm^3
• 极化性: 39.434124 Å^3
• 极化表面积: 89.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.02
• LOG S: -2.2
• 极化表面积: 89.24 Å^2
• 可自由旋转的化学键: 6