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

• ChemBase编号: 410291
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1cc2scnc2cc1
• Canonical SMILES: O=C(c1ccc2c(c1)scn2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H18N4OS/c1-11-15(14-4-5-19-7-13(14)8-20-11)9-21-18(23)12-2-3-16-17(6-12)24-10-22-16/h2-3,6,8,10,19H,4-5,7,9H2,1H3,(H,21,23)
• InChIKey: CRJOZVVXLOKBMN-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]-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,3-benzothiazole-6-carboxamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.584932
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6047212
• LogD (pH = 7.4): -0.07240526
• Log P: 1.4241964
• 摩尔折射率: 94.7086 cm^3
• 极化性: 36.99495 Å^3
• 极化表面积: 66.91 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: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -1.13
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3