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

• ChemBase编号: 551791
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1c(sc2c1c(cc(C(=O)NCc1c3c(cnc1C)CNCC3)c2)C)N
• Canonical SMILES: Nc1sc2c(n1)c(C)cc(c2)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H21N5OS/c1-10-5-12(6-16-17(10)24-19(20)26-16)18(25)23-9-15-11(2)22-8-13-7-21-4-3-14(13)15/h5-6,8,21H,3-4,7,9H2,1-2H3,(H2,20,24)(H,23,25)
• InChIKey: JKUYMGDKNNANLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: 2-amino-4-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,3-benzothiazole-6-carboxamide
• 别名: 2-amino-4-methyl-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: 15.009557
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2681297
• LogD (pH = 7.4): 0.2959189
• Log P: 1.7929418
• 摩尔折射率: 103.9235 cm^3
• 极化性: 39.882908 Å^3
• 极化表面积: 92.93 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: 3
• Log P: 1.24
• LOG S: -1.64
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 3