1-[2-({[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one

• ChemBase编号: 429311
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c12n(nc(c1)CNc1nc(nc(c1)CC)N(C)C)CCCN(C2)C(=O)C
• Canonical SMILES: CCc1cc(NCc2nn3c(c2)CN(CCC3)C(=O)C)nc(n1)N(C)C
• InChI: InChI=1S/C18H27N7O/c1-5-14-10-17(21-18(20-14)23(3)4)19-11-15-9-16-12-24(13(2)26)7-6-8-25(16)22-15/h9-10H,5-8,11-12H2,1-4H3,(H,19,20,21)
• InChIKey: NZUYNDZEEBYSIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one
• IUPAC传统名: 1-[2-({[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
• 别名: N~4~-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-6-ethyl-N~2~,N~2~-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 18.164227
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7738592
• LogD (pH = 7.4): 0.53280145
• Log P: 0.9462391
• 摩尔折射率: 115.4042 cm^3
• 极化性: 37.887306 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.44
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5