2,4-bis(dimethylamino)-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-sulfonamide

• ChemBase编号: 671706
• 分子式: C13H24N6O2S
• 平均质量: 328.43366
• 单一同位素质量: 328.16814504
• SMILES: S(=O)(=O)(N1Cc2c(c(nc(n2)N(C)C)N(C)C)CC1)N(C)C
• Canonical SMILES: CN(c1nc2CN(CCc2c(n1)N(C)C)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C13H24N6O2S/c1-16(2)12-10-7-8-19(22(20,21)18(5)6)9-11(10)14-13(15-12)17(3)4/h7-9H2,1-6H3
• InChIKey: NENHKVHXZFULDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-bis(dimethylamino)-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-sulfonamide
• IUPAC传统名: 2,4-bis(dimethylamino)-N,N-dimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-sulfonamide
• 别名: 2,4-bis(dimethylamino)-N,N-dimethyl-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-sulfonamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.21390115
• LogD (pH = 7.4): 0.30187643
• Log P: 0.31505477
• 摩尔折射率: 89.6094 cm^3
• 极化性: 33.544254 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: 0.21
• LOG S: -3.08
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2