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

• ChemBase编号: 662976
• 分子式: C14H21N7O2S
• 平均质量: 351.42724
• 单一同位素质量: 351.14774395
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(c1nc(ccn1)NC)C2
• Canonical SMILES: CNc1ccnc(n1)N1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
• InChI: InChI=1S/C14H21N7O2S/c1-15-13-4-5-16-14(18-13)20-6-3-7-21-12(10-20)8-11(19-21)9-17-24(2,22)23/h4-5,8,17H,3,6-7,9-10H2,1-2H3,(H,15,16,18)
• InChIKey: HYVCENSFKQPAHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[4-(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-(methylamino)pyrimidin-2-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• 别名: N-({5-[4-(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: 10.19279
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8160596
• LogD (pH = 7.4): -0.75636345
• Log P: -0.6143042
• 摩尔折射率: 104.8901 cm^3
• 极化性: 34.69488 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: 0.48
• LOG S: -2.17
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 4