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

• ChemBase编号: 568220
• 分子式: C11H19N5O3S
• 平均质量: 301.36526
• 单一同位素质量: 301.12086049
• SMILES: S(=O)(=O)(N1Cc2c(c(=O)[nH]c(n2)N(C)C)CC1)N(C)C
• Canonical SMILES: CN(c1nc2CN(CCc2c(=O)[nH]1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C11H19N5O3S/c1-14(2)11-12-9-7-16(20(18,19)15(3)4)6-5-8(9)10(17)13-11/h5-7H2,1-4H3,(H,12,13,17)
• InChIKey: AVWMEUZHGSQACN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.005855
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.788522
• LogD (pH = 7.4): -1.756777
• Log P: -1.7467196
• 摩尔折射率: 76.3732 cm^3
• 极化性: 29.311152 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.58
• LOG S: -1.36
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 1