N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(methylsulfanyl)pyridine-3-carboxamide

• ChemBase编号: 594169
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H20N4OS/c1-11-15(13-5-7-18-8-12(13)9-20-11)10-21-16(22)14-4-3-6-19-17(14)23-2/h3-4,6,9,18H,5,7-8,10H2,1-2H3,(H,21,22)
• InChIKey: LBBJYIKCXURMDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(methylsulfanyl)pyridine-3-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(methylsulfanyl)pyridine-3-carboxamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(methylthio)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.363789
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7401526
• LogD (pH = 7.4): -0.20763084
• Log P: 1.2889726
• 摩尔折射率: 94.5534 cm^3
• 极化性: 35.705776 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -1.52
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4