2-{[(4-cyclopentylpyrimidin-2-yl)amino]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 325272
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c12n(nc(c1)CNc1nc(C3CCCC3)ccn1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNc1nccc(n1)C1CCCC1)N(C)C
• InChI: InChI=1S/C19H27N7O/c1-24(2)19(27)25-9-10-26-16(13-25)11-15(23-26)12-21-18-20-8-7-17(22-18)14-5-3-4-6-14/h7-8,11,14H,3-6,9-10,12-13H2,1-2H3,(H,20,21,22)
• InChIKey: FYIKDHFPRMLAEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-cyclopentylpyrimidin-2-yl)amino]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-{[(4-cyclopentylpyrimidin-2-yl)amino]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-{[(4-cyclopentylpyrimidin-2-yl)amino]methyl}-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.016433
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2536002
• LogD (pH = 7.4): 1.265824
• Log P: 1.2659823
• 摩尔折射率: 116.2411 cm^3
• 极化性: 39.003014 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.14
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4