methyl 2-[(cyclopropylmethyl)(propyl)sulfamoyl]-6-(pyridin-4-ylmethyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 364305
• 分子式: C22H29N3O4S2
• 平均质量: 463.61336
• 单一同位素质量: 463.15994842
• SMILES: c1(S(=O)(=O)N(CC2CC2)CCC)c(c2c(s1)CN(CC2)Cc1ccncc1)C(=O)OC
• Canonical SMILES: CCCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccncc1)CC1CC1
• InChI: InChI=1S/C22H29N3O4S2/c1-3-11-25(14-16-4-5-16)31(27,28)22-20(21(26)29-2)18-8-12-24(15-19(18)30-22)13-17-6-9-23-10-7-17/h6-7,9-10,16H,3-5,8,11-15H2,1-2H3
• InChIKey: OWLUJXUDVLAVJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(cyclopropylmethyl)(propyl)sulfamoyl]-6-(pyridin-4-ylmethyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[cyclopropylmethyl(propyl)sulfamoyl]-6-(pyridin-4-ylmethyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(cyclopropylmethyl)(propyl)amino]sulfonyl}-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): 2.93187
• LogD (pH = 7.4): 3.250978
• Log P: 3.2569766
• 摩尔折射率: 121.607 cm^3
• 极化性: 47.701313 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.08
• LOG S: -2.4
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 6