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

• ChemBase编号: 548904
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: n1c(sc2c1cc(C(=O)NCc1c3c(cnc1C)CNCC3)cc2)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H20N4OS/c1-11-16(15-5-6-20-8-14(15)9-21-11)10-22-19(24)13-3-4-18-17(7-13)23-12(2)25-18/h3-4,7,9,20H,5-6,8,10H2,1-2H3,(H,22,24)
• InChIKey: MYMQRJXAIQZAAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.964909
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4817603
• LogD (pH = 7.4): 0.05065815
• Log P: 1.547261
• 摩尔折射率: 99.1493 cm^3
• 极化性: 38.75073 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: 1.29
• LOG S: -1.57
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3