5-({2-[(dimethylamino)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 672101
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n12c(cc(n1)CN(C)C)CN(Cc1cnc(nc1)NCC1OCCC1)CC2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)Cc1cnc(nc1)NCC1CCCO1)C
• InChI: InChI=1S/C19H29N7O/c1-24(2)13-16-8-17-14-25(5-6-26(17)23-16)12-15-9-20-19(21-10-15)22-11-18-4-3-7-27-18/h8-10,18H,3-7,11-14H2,1-2H3,(H,20,21,22)
• InChIKey: OHFSMPNNYCYUPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-[(dimethylamino)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-({2-[(dimethylamino)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• 别名: 5-{[2-[(dimethylamino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.6291485
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.5196984
• LogD (pH = 7.4): 0.169879
• Log P: 0.48496342
• 摩尔折射率: 119.1045 cm^3
• 极化性: 40.382362 Å^3
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.03
• LOG S: -1.33
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 7