N-(3-hydroxypropyl)-2-methyl-N-[(5-methylthiophen-2-yl)methyl]-1,8-naphthyridine-3-carboxamide

• ChemBase编号: 840835
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CCCO)c(nc2c(c1)cccn2)C
• Canonical SMILES: OCCCN(C(=O)c1cc2cccnc2nc1C)Cc1ccc(s1)C
• InChI: InChI=1S/C19H21N3O2S/c1-13-6-7-16(25-13)12-22(9-4-10-23)19(24)17-11-15-5-3-8-20-18(15)21-14(17)2/h3,5-8,11,23H,4,9-10,12H2,1-2H3
• InChIKey: WDACUSJIPYEZET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-2-methyl-N-[(5-methylthiophen-2-yl)methyl]-1,8-naphthyridine-3-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-2-methyl-N-[(5-methylthiophen-2-yl)methyl]-1,8-naphthyridine-3-carboxamide
• 别名: N-(3-hydroxypropyl)-2-methyl-N-[(5-methyl-2-thienyl)methyl]-1,8-naphthyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.9324875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.320665
• LogD (pH = 7.4): 2.3206682
• Log P: 2.3206682
• 摩尔折射率: 100.575 cm^3
• 极化性: 37.967857 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.88
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6