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

• ChemBase编号: 409984
• 分子式: C15H23N7O2S
• 平均质量: 365.45382
• 单一同位素质量: 365.16339401
• SMILES: c1(nc(cc(n1)C)NC)N1Cc2n(nc(c2)CNS(=O)(=O)C)CCC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
• InChI: InChI=1S/C15H23N7O2S/c1-11-7-14(16-2)19-15(18-11)21-5-4-6-22-13(10-21)8-12(20-22)9-17-25(3,23)24/h7-8,17H,4-6,9-10H2,1-3H3,(H,16,18,19)
• InChIKey: QMMAOGZLTCENNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({5-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• 别名: N-({5-[4-methyl-6-(methylamino)pyrimidin-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: 10.194012
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.2456188
• LogD (pH = 7.4): -0.97140396
• Log P: -0.482934
• 摩尔折射率: 109.4816 cm^3
• 极化性: 36.449345 Å^3
• 极化表面积: 105.04 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: 2
• Log P: 0.94
• LOG S: -2.67
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 4