N-(2-methyl-1,3-benzothiazol-5-yl)-4-(3-methylpyridin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 481453
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1c2c(sc1C)ccc(NC(=O)N1CCN(c3ncccc3C)CC1)c2
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C19H21N5OS/c1-13-4-3-7-20-18(13)23-8-10-24(11-9-23)19(25)22-15-5-6-17-16(12-15)21-14(2)26-17/h3-7,12H,8-11H2,1-2H3,(H,22,25)
• InChIKey: AFPZZVIGJAARGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1,3-benzothiazol-5-yl)-4-(3-methylpyridin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(2-methyl-1,3-benzothiazol-5-yl)-4-(3-methylpyridin-2-yl)piperazine-1-carboxamide
• 别名: N-(2-methyl-1,3-benzothiazol-5-yl)-4-(3-methylpyridin-2-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.885508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0562985
• LogD (pH = 7.4): 3.1014209
• Log P: 3.2164998
• 摩尔折射率: 104.6489 cm^3
• 极化性: 39.78801 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.45
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2