N-methyl-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 641087
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: c12C(C(=O)N3Cc4c(sc(c4)C(=O)NC)CC3)CCCCn1nnn2
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)C1CCCCn2c1nnn2
• InChI: InChI=1S/C16H20N6O2S/c1-17-15(23)13-8-10-9-21(7-5-12(10)25-13)16(24)11-4-2-3-6-22-14(11)18-19-20-22/h8,11H,2-7,9H2,1H3,(H,17,23)
• InChIKey: YJBYGDJCCAVHDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: N-methyl-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: N-methyl-5-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-ylcarbonyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.784575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8510038
• LogD (pH = 7.4): 0.85100377
• Log P: 0.8510039
• 摩尔折射率: 106.6616 cm^3
• 极化性: 34.70636 Å^3
• 极化表面积: 93.01 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: 5
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.83
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 2