N2,N2,N4,N4-tetramethyl-7-(pyrrolidine-1-sulfonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 837252
• 分子式: C15H26N6O2S
• 平均质量: 354.47094
• 单一同位素质量: 354.1837951
• SMILES: S(=O)(=O)(N1Cc2c(c(nc(n2)N(C)C)N(C)C)CC1)N1CCCC1
• Canonical SMILES: CN(c1nc2CN(CCc2c(n1)N(C)C)S(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C15H26N6O2S/c1-18(2)14-12-7-10-21(24(22,23)20-8-5-6-9-20)11-13(12)16-15(17-14)19(3)4/h5-11H2,1-4H3
• InChIKey: ZRSKZITWLSQCHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,N4,N4-tetramethyl-7-(pyrrolidine-1-sulfonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2,N4,N4-tetramethyl-7-(pyrrolidine-1-sulfonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N,N,N',N'-tetramethyl-7-(pyrrolidin-1-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): 0.19189687
• LogD (pH = 7.4): 0.7076739
• Log P: 0.72085226
• 摩尔折射率: 97.1504 cm^3
• 极化性: 36.492523 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.42
• LOG S: -2.14
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2