2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 760058
• 分子式: C14H21N3O4S2
• 平均质量: 359.46424
• 单一同位素质量: 359.09734817
• SMILES: c1(S(=O)(=O)N2CCN(CCC2)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CN1CCCN(CC1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H21N3O4S2/c1-16-5-2-6-17(8-7-16)23(20,21)14-12(13(18)19)10-3-4-15-9-11(10)22-14/h15H,2-9H2,1H3,(H,18,19)
• InChIKey: TWOYHPRHYYZJGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-(4-methyl-1,4-diazepan-1-ylsulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.581702
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4392583
• LogD (pH = 7.4): -2.3621309
• Log P: -2.4122107
• 摩尔折射率: 88.7884 cm^3
• 极化性: 34.838303 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.23
• LOG S: -2.02
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2