methyl 6-(pyridin-4-ylmethyl)-2-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 532618
• 分子式: C24H25N3O4S2
• 平均质量: 483.603
• 单一同位素质量: 483.1286483
• SMILES: c1(S(=O)(=O)N2Cc3c(CC2)cccc3)c(c2c(s1)CN(CC2)Cc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCc2c(C1)cccc2)Cc1ccncc1
• InChI: InChI=1S/C24H25N3O4S2/c1-31-23(28)22-20-9-12-26(14-17-6-10-25-11-7-17)16-21(20)32-24(22)33(29,30)27-13-8-18-4-2-3-5-19(18)15-27/h2-7,10-11H,8-9,12-16H2,1H3
• InChIKey: JJSLOGXKCWMJKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(pyridin-4-ylmethyl)-2-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(3,4-dihydro-1H-isoquinoline-2-sulfonyl)-6-(pyridin-4-ylmethyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(3,4-dihydro-2(1H)-isoquinolinylsulfonyl)-6-(4-pyridinylmethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0367467
• LogD (pH = 7.4): 3.355443
• Log P: 3.3614306
• 摩尔折射率: 128.3146 cm^3
• 极化性: 49.90674 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.1
• LOG S: -2.98
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 4