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

• ChemBase编号: 354745
• 分子式: C16H19N7OS
• 平均质量: 357.43336
• 单一同位素质量: 357.13717926
• SMILES: c12n(nc(c1)CNc1c3sccc3ncn1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNc1ncnc2c1scc2)N(C)C
• InChI: InChI=1S/C16H19N7OS/c1-21(2)16(24)22-4-5-23-12(9-22)7-11(20-23)8-17-15-14-13(3-6-25-14)18-10-19-15/h3,6-7,10H,4-5,8-9H2,1-2H3,(H,17,18,19)
• InChIKey: IWCCMYCULTXNPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.511264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6345142
• LogD (pH = 7.4): 0.6431144
• Log P: 0.6432252
• 摩尔折射率: 108.384 cm^3
• 极化性: 36.780216 Å^3
• 极化表面积: 79.18 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: 1
• Log P: 1.74
• LOG S: -3.29
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3