N-{2-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}methanesulfonamide

• ChemBase编号: 533876
• 分子式: C14H24N6O3S
• 平均质量: 356.44376
• 单一同位素质量: 356.16305966
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)CNS(=O)(=O)C)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)N(C)C)CNS(=O)(=O)C
• InChI: InChI=1S/C14H24N6O3S/c1-18(2)13-10-6-7-20(12(21)8-15-24(5,22)23)9-11(10)16-14(17-13)19(3)4/h15H,6-9H2,1-5H3
• InChIKey: ITGWBUBXPBDQKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}methanesulfonamide
• IUPAC传统名: N-{2-[2,4-bis(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}methanesulfonamide
• 别名: N-{2-[2,4-bis(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-2-oxoethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.957994
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3284163
• LogD (pH = 7.4): -0.7965675
• Log P: -0.7815262
• 摩尔折射率: 93.8448 cm^3
• 极化性: 35.126038 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.15
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 4