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

• ChemBase编号: 655911
• 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)CNc2c(C(C)C)cncn2)CCC1)C
• Canonical SMILES: CC(c1cncnc1NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C)C
• InChI: InChI=1S/C16H24N6O2S/c1-12(2)15-9-17-11-19-16(15)18-8-13-7-14-10-21(25(3,23)24)5-4-6-22(14)20-13/h7,9,11-12H,4-6,8,10H2,1-3H3,(H,17,18,19)
• InChIKey: MZNUJOMQYIUEOO-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)-5-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: 5-isopropyl-N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrimidin-4-amine
• 别名: 5-isopropyl-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: 17.95399
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.07864844
• LogD (pH = 7.4): 0.06533858
• Log P: 0.067551166
• 摩尔折射率: 109.603 cm^3
• 极化性: 37.19977 Å^3
• 极化表面积: 93.01 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: 0.95
• LOG S: -2.67
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4