N-[2-(1,2,5-thiadiazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-4-carboxamide

• ChemBase编号: 771087
• 分子式: C18H15N5O2S
• 平均质量: 365.409
• 单一同位素质量: 365.09464575
• SMILES: N1(C(=O)c2nsnc2)Cc2c(CC1)ccc(NC(=O)c1ccncc1)c2
• Canonical SMILES: O=C(c1ccncc1)Nc1ccc2c(c1)CN(CC2)C(=O)c1nsnc1
• InChI: InChI=1S/C18H15N5O2S/c24-17(13-3-6-19-7-4-13)21-15-2-1-12-5-8-23(11-14(12)9-15)18(25)16-10-20-26-22-16/h1-4,6-7,9-10H,5,8,11H2,(H,21,24)
• InChIKey: WKVZRUKPGNPXAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1,2,5-thiadiazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[2-(1,2,5-thiadiazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide
• 别名: N-[2-(1,2,5-thiadiazol-3-ylcarbonyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.214908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6778768
• LogD (pH = 7.4): 1.6781106
• Log P: 1.6781142
• 摩尔折射率: 100.6328 cm^3
• 极化性: 36.268135 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -4.11
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 3