N-methyl-N-(2-{[2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}ethyl)methanesulfonamide

• ChemBase编号: 627839
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: S(=O)(=O)(N(CCNc1nc(nc2c1CCNC2)c1cnccc1)C)C
• Canonical SMILES: CN(S(=O)(=O)C)CCNc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C16H22N6O2S/c1-22(25(2,23)24)9-8-19-16-13-5-7-18-11-14(13)20-15(21-16)12-4-3-6-17-10-12/h3-4,6,10,18H,5,7-9,11H2,1-2H3,(H,19,20,21)
• InChIKey: JCMFTMMQMKTLDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-{[2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}ethyl)methanesulfonamide
• IUPAC传统名: N-methyl-N-(2-{[2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}ethyl)methanesulfonamide
• 别名: N-methyl-N-{2-[(2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 19.39422
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.5519495
• LogD (pH = 7.4): -0.7884467
• Log P: 0.005005475
• 摩尔折射率: 108.4105 cm^3
• 极化性: 37.98851 Å^3
• 极化表面积: 100.11 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: 6
• 质子供体: 2
• Log P: -0.58
• LOG S: -1.65
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 5