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

• ChemBase编号: 769099
• 分子式: C17H22N8O2
• 平均质量: 370.40898
• 单一同位素质量: 370.18657198
• SMILES: c12n(nc(c1)CNc1c3c(onc3C)ncn1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNc1ncnc2c1c(C)no2)N(C)C
• InChI: InChI=1S/C17H22N8O2/c1-11-14-15(19-10-20-16(14)27-22-11)18-8-12-7-13-9-24(17(26)23(2)3)5-4-6-25(13)21-12/h7,10H,4-6,8-9H2,1-3H3,(H,18,19,20)
• InChIKey: GVDKQYZPKHGPIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[({3-methyl-[1,2]oxazolo[5,4-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-[({3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-dimethyl-2-{[(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)amino]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.240299
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.68094623
• LogD (pH = 7.4): -0.6764918
• Log P: -0.6764347
• 摩尔折射率: 112.5951 cm^3
• 极化性: 37.105354 Å^3
• 极化表面积: 105.21 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: 6
• 质子供体: 1
• Log P: -0.17
• LOG S: -3.06
• 极化表面积: 105.21 Å^2
• 可自由旋转的化学键: 3