methyl 5-{[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]sulfonyl}-1-methyl-1H-pyrrole-2-carboxylate

• ChemBase编号: 717696
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: S(=O)(=O)(c1n(c(cc1)C(=O)OC)C)N1Cc2c(c(ncn2)N(C)C)CC1
• Canonical SMILES: COC(=O)c1ccc(n1C)S(=O)(=O)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C16H21N5O4S/c1-19(2)15-11-7-8-21(9-12(11)17-10-18-15)26(23,24)14-6-5-13(20(14)3)16(22)25-4/h5-6,10H,7-9H2,1-4H3
• InChIKey: RPFDHPGYJFBYNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]sulfonyl}-1-methyl-1H-pyrrole-2-carboxylate
• IUPAC传统名: methyl 5-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-ylsulfonyl]-1-methylpyrrole-2-carboxylate
• 别名: methyl 5-{[4-(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]sulfonyl}-1-methyl-1H-pyrrole-2-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9480836
• LogD (pH = 7.4): 0.96752876
• Log P: 0.96778256
• 摩尔折射率: 97.6273 cm^3
• 极化性: 37.033978 Å^3
• 极化表面积: 97.63 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: 1.31
• LOG S: -3.08
• 极化表面积: 97.63 Å^2
• 可自由旋转的化学键: 4