N,N-dimethyl-2-[({7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 620372
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: c12n(nc(c1)CNc1c3c(ncn1)[nH]cc3)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNc1ncnc2c1cc[nH]2)N(C)C
• InChI: InChI=1S/C16H20N8O/c1-22(2)16(25)23-5-6-24-12(9-23)7-11(21-24)8-18-15-13-3-4-17-14(13)19-10-20-15/h3-4,7,10H,5-6,8-9H2,1-2H3,(H2,17,18,19,20)
• InChIKey: WFYHZFHHWZELBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[({7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-({7H-pyrrolo[2,3-d]pyrimidin-4-ylamino}methyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: N,N-dimethyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.588552
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7060238
• LogD (pH = 7.4): -0.37906203
• Log P: -0.15242589
• 摩尔折射率: 106.455 cm^3
• 极化性: 35.150383 Å^3
• 极化表面积: 94.97 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: 2
• Log P: 0.15
• LOG S: -3.12
• 极化表面积: 94.97 Å^2
• 可自由旋转的化学键: 3