2-[methyl({5-[2-(methylsulfanyl)pyridine-3-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]ethan-1-ol

• ChemBase编号: 847490
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c12n(nc(c1)CN(CCO)C)CCCN(C(=O)c1c(nccc1)SC)C2
• Canonical SMILES: OCCN(Cc1nn2c(c1)CN(CCC2)C(=O)c1cccnc1SC)C
• InChI: InChI=1S/C18H25N5O2S/c1-21(9-10-24)12-14-11-15-13-22(7-4-8-23(15)20-14)18(25)16-5-3-6-19-17(16)26-2/h3,5-6,11,24H,4,7-10,12-13H2,1-2H3
• InChIKey: RDUTVAVXPFPCAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({5-[2-(methylsulfanyl)pyridine-3-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]ethan-1-ol
• IUPAC传统名: 2-[methyl({5-[2-(methylsulfanyl)pyridine-3-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]ethanol
• 别名: 2-{methyl[(5-{[2-(methylthio)-3-pyridinyl]carbonyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.59309
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.90651804
• LogD (pH = 7.4): 0.4338643
• Log P: 0.56977624
• 摩尔折射率: 116.448 cm^3
• 极化性: 39.729435 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.11
• LOG S: -3.15
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6