N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,5,6-trimethylpyrimidin-4-amine

• ChemBase编号: 707525
• 分子式: C16H24N6O2S
• 平均质量: 364.46576
• 单一同位素质量: 364.16814504
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNc2nc(nc(c2C)C)C)CCC1)C
• Canonical SMILES: Cc1nc(NCc2cc3n(n2)CCCN(C3)S(=O)(=O)C)c(c(n1)C)C
• InChI: InChI=1S/C16H24N6O2S/c1-11-12(2)18-13(3)19-16(11)17-9-14-8-15-10-21(25(4,23)24)6-5-7-22(15)20-14/h8H,5-7,9-10H2,1-4H3,(H,17,18,19)
• InChIKey: ZNNVISQRZBZWSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,5,6-trimethylpyrimidin-4-amine
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,5,6-trimethylpyrimidin-4-amine
• 别名: 2,5,6-trimethyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.665918
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0291055
• LogD (pH = 7.4): 0.2084312
• Log P: 0.31489384
• 摩尔折射率: 109.6693 cm^3
• 极化性: 37.051723 Å^3
• 极化表面积: 93.01 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: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.55
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 3