2-amino-N,4-dimethyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 437015
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: n1c(sc2c1c(cc(C(=O)N(C(Cc1ncccc1C)C)C)c2)C)N
• Canonical SMILES: CC(N(C(=O)c1cc(C)c2c(c1)sc(n2)N)C)Cc1ncccc1C
• InChI: InChI=1S/C19H22N4OS/c1-11-6-5-7-21-15(11)9-13(3)23(4)18(24)14-8-12(2)17-16(10-14)25-19(20)22-17/h5-8,10,13H,9H2,1-4H3,(H2,20,22)
• InChIKey: UQEMZWMEOHNHGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N,4-dimethyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: 2-amino-N,4-dimethyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-1,3-benzothiazole-6-carboxamide
• 别名: 2-amino-N,4-dimethyl-N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 16.790756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3744466
• LogD (pH = 7.4): 3.5331602
• Log P: 3.5354915
• 摩尔折射率: 101.3083 cm^3
• 极化性: 39.170845 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.26
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4