N,N-dimethyl-2-[({thieno[3,2-d]pyrimidin-4-yl}amino)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 664769
• 分子式: C17H21N7OS
• 平均质量: 371.45994
• 单一同位素质量: 371.15282933
• SMILES: c12n(nc(c1)CNc1c3sccc3ncn1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNc1ncnc2c1scc2)N(C)C
• InChI: InChI=1S/C17H21N7OS/c1-22(2)17(25)23-5-3-6-24-13(10-23)8-12(21-24)9-18-16-15-14(4-7-26-15)19-11-20-16/h4,7-8,11H,3,5-6,9-10H2,1-2H3,(H,18,19,20)
• InChIKey: BCASXXKXRIUPTM-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,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-({thieno[3,2-d]pyrimidin-4-ylamino}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-dimethyl-2-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-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): 0.69447315
• LogD (pH = 7.4): 0.7030741
• Log P: 0.7031849
• 摩尔折射率: 113.2494 cm^3
• 极化性: 38.616123 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: 2.12
• LOG S: -3.72
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3