N-methyl-N-[2-({5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)ethyl]methanesulfonamide

• ChemBase编号: 705816
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: S(=O)(=O)(N(CCNc1nc2c(N(CC2)c2ccccc2)cn1)C)C
• Canonical SMILES: CN(S(=O)(=O)C)CCNc1ncc2c(n1)CCN2c1ccccc1
• InChI: InChI=1S/C16H21N5O2S/c1-20(24(2,22)23)11-9-17-16-18-12-15-14(19-16)8-10-21(15)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,17,18,19)
• InChIKey: DAOGMAKNJLTVFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-({5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)ethyl]methanesulfonamide
• IUPAC传统名: N-methyl-N-[2-({5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)ethyl]methanesulfonamide
• 别名: N-methyl-N-{2-[(5-phenyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]ethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 17.006046
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6642804
• LogD (pH = 7.4): 0.67505187
• Log P: 0.67519104
• 摩尔折射率: 94.8681 cm^3
• 极化性: 35.986217 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.44
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5