N-({5-[3-(dimethylamino)pyrazin-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide

• ChemBase编号: 453807
• 分子式: C15H23N7O2S
• 平均质量: 365.45382
• 单一同位素质量: 365.16339401
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(c1c(nccn1)N(C)C)C2
• Canonical SMILES: CN(c1nccnc1N1CCCn2c(C1)cc(n2)CNS(=O)(=O)C)C
• InChI: InChI=1S/C15H23N7O2S/c1-20(2)14-15(17-6-5-16-14)21-7-4-8-22-13(11-21)9-12(19-22)10-18-25(3,23)24/h5-6,9,18H,4,7-8,10-11H2,1-3H3
• InChIKey: RIAOPSFOGINNCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[3-(dimethylamino)pyrazin-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({5-[3-(dimethylamino)pyrazin-2-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• 别名: N-({5-[3-(dimethylamino)pyrazin-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.192577
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.57578534
• LogD (pH = 7.4): -0.5758285
• Log P: -0.57520145
• 摩尔折射率: 108.5143 cm^3
• 极化性: 36.525337 Å^3
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.86
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 4