methyl 3-{[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]sulfonyl}thiophene-2-carboxylate

• ChemBase编号: 686733
• 分子式: C15H18N4O4S2
• 平均质量: 382.45782
• 单一同位素质量: 382.07694708
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N1Cc2c(c(ncn2)N(C)C)CC1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C15H18N4O4S2/c1-18(2)14-10-4-6-19(8-11(10)16-9-17-14)25(21,22)12-5-7-24-13(12)15(20)23-3/h5,7,9H,4,6,8H2,1-3H3
• InChIKey: MGIVEBQMZLSKRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]sulfonyl}thiophene-2-carboxylate
• IUPAC传统名: methyl 3-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-ylsulfonyl]thiophene-2-carboxylate
• 别名: methyl 3-{[4-(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]sulfonyl}thiophene-2-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5481117
• LogD (pH = 7.4): 1.5675578
• Log P: 1.5678116
• 摩尔折射率: 95.7309 cm^3
• 极化性: 36.292114 Å^3
• 极化表面积: 92.7 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: 6
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.08
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 4