N-methyl-5-(morpholine-2-carbonyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 342003
• 分子式: C14H19N3O3S
• 平均质量: 309.38396
• 单一同位素质量: 309.11471248
• SMILES: c12c(sc(c1)C(=O)NC)CCN(C(=O)C1OCCNC1)C2
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)C1CNCCO1
• InChI: InChI=1S/C14H19N3O3S/c1-15-13(18)12-6-9-8-17(4-2-11(9)21-12)14(19)10-7-16-3-5-20-10/h6,10,16H,2-5,7-8H2,1H3,(H,15,18)
• InChIKey: PPBIIMDUTHESGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(morpholine-2-carbonyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: N-methyl-5-(morpholine-2-carbonyl)-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: N-methyl-5-(2-morpholinylcarbonyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.784542
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3903568
• LogD (pH = 7.4): -0.693966
• Log P: -0.19703104
• 摩尔折射率: 79.8951 cm^3
• 极化性: 30.45765 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: -0.93
• LOG S: -1.97
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2