N2,N2,N4,N4-tetramethyl-7-(pyridine-3-sulfonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 456205
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: S(=O)(=O)(N1Cc2c(c(nc(n2)N(C)C)N(C)C)CC1)c1cnccc1
• Canonical SMILES: CN(c1nc2CN(CCc2c(n1)N(C)C)S(=O)(=O)c1cccnc1)C
• InChI: InChI=1S/C16H22N6O2S/c1-20(2)15-13-7-9-22(11-14(13)18-16(19-15)21(3)4)25(23,24)12-6-5-8-17-10-12/h5-6,8,10H,7,9,11H2,1-4H3
• InChIKey: XYEYZRJJBJSRCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,N4,N4-tetramethyl-7-(pyridine-3-sulfonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2,N4,N4-tetramethyl-7-(pyridine-3-sulfonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N,N,N',N'-tetramethyl-7-(pyridin-3-ylsulfonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.6909965
• LogD (pH = 7.4): 1.207404
• Log P: 1.2206107
• 摩尔折射率: 99.0334 cm^3
• 极化性: 36.98544 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.56
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3