methyl 3-[3-(5-cyano-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)propanamido]thiophene-2-carboxylate

• ChemBase编号: 777718
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: c1(c(NC(=O)CCN2Cc3c(c(C#N)c(nc3)C)CC2)ccs1)C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1NC(=O)CCN1CCc2c(C1)cnc(c2C#N)C
• InChI: InChI=1S/C19H20N4O3S/c1-12-15(9-20)14-3-6-23(11-13(14)10-21-12)7-4-17(24)22-16-5-8-27-18(16)19(25)26-2/h5,8,10H,3-4,6-7,11H2,1-2H3,(H,22,24)
• InChIKey: BJPNHFUFCWCWCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[3-(5-cyano-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)propanamido]thiophene-2-carboxylate
• IUPAC传统名: methyl 3-[3-(5-cyano-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl)propanamido]thiophene-2-carboxylate
• 别名: methyl 3-{[3-(5-cyano-6-methyl-3,4-dihydro-2,7-naphthyridin-2(1H)-yl)propanoyl]amino}thiophene-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.748515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09325978
• LogD (pH = 7.4): 1.6770921
• Log P: 2.4399812
• 摩尔折射率: 104.043 cm^3
• 极化性: 38.7317 Å^3
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.3
• LOG S: -4.24
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 6