dimethyl[({3-methyl-7-[4-(piperidin-1-yl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)sulfamoyl]amine

• ChemBase编号: 432982
• 分子式: C24H33N5O3S
• 平均质量: 471.61552
• 单一同位素质量: 471.23041094
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)c3ccc(N4CCCCC4)cc3)CC2)cnc1C)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNS(=O)(=O)N(C)C)C)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C24H33N5O3S/c1-18-23(16-26-33(31,32)27(2)3)22-11-14-29(17-20(22)15-25-18)24(30)19-7-9-21(10-8-19)28-12-5-4-6-13-28/h7-10,15,26H,4-6,11-14,16-17H2,1-3H3
• InChIKey: CJIFVJYPZLLCOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[({3-methyl-7-[4-(piperidin-1-yl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)sulfamoyl]amine
• IUPAC传统名: dimethyl[({3-methyl-7-[4-(piperidin-1-yl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)sulfamoyl]amine
• 别名: N,N-dimethyl-N'-({3-methyl-7-[4-(1-piperidinyl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)sulfamide

理论计算性质

Provided by Chembridge

• Log P: 3.6
• LOG S: -6.22
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 131.9435 cm^3
• 极化性: 50.396915 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.870175
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1547822
• LogD (pH = 7.4): 1.3356951
• Log P: 1.3386592