6-{2-[(dimethylamino)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-2-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 343902
• 分子式: C17H22N8O2
• 平均质量: 370.40898
• 单一同位素质量: 370.18657198
• SMILES: n12c(nc(n2)C)[nH]cc(c1=O)C(=O)N1Cc2n(nc(c2)CN(C)C)CCC1
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CCC2)C(=O)c1c[nH]c2n(c1=O)nc(n2)C)C
• InChI: InChI=1S/C17H22N8O2/c1-11-19-17-18-8-14(16(27)25(17)20-11)15(26)23-5-4-6-24-13(10-23)7-12(21-24)9-22(2)3/h7-8H,4-6,9-10H2,1-3H3,(H,18,19,20)
• InChIKey: LXMRPHPCXXRGID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[(dimethylamino)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-2-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 6-{2-[(dimethylamino)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-2-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 6-{[2-[(dimethylamino)methyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]carbonyl}-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 9.968932
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5410373
• LogD (pH = 7.4): -0.06758107
• Log P: 0.1352005
• 摩尔折射率: 112.8457 cm^3
• 极化性: 36.976906 Å^3
• 极化表面积: 101.18 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: 6
• 质子供体: 1
• Log P: -1.55
• LOG S: -1.89
• 极化表面积: 104.42 Å^2
• 可自由旋转的化学键: 3