3-(4-methyl-1,3-thiazol-5-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide

• ChemBase编号: 824694
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H22N4OS/c1-11-15(14-5-6-18-7-13(14)8-19-11)9-20-17(22)4-3-16-12(2)21-10-23-16/h8,10,18H,3-7,9H2,1-2H3,(H,20,22)
• InChIKey: OLCZYPYKCZXBOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.111279
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.397877
• LogD (pH = 7.4): -0.8653106
• Log P: 0.63130677
• 摩尔折射率: 92.0283 cm^3
• 极化性: 35.138294 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.3
• LOG S: -1.36
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5