2-amino-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-4-methyl-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 860290
• 分子式: C18H16N6OS
• 平均质量: 364.42424
• 单一同位素质量: 364.11063016
• SMILES: n1c(sc2c1c(cc(C(=O)NCc1c(n3cncc3)nccc1)c2)C)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C18H16N6OS/c1-11-7-13(8-14-15(11)23-18(19)26-14)17(25)22-9-12-3-2-4-21-16(12)24-6-5-20-10-24/h2-8,10H,9H2,1H3,(H2,19,23)(H,22,25)
• InChIKey: CNOWMGAOZAWSQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-4-methyl-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: 2-amino-N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-4-methyl-1,3-benzothiazole-6-carboxamide
• 别名: 2-amino-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-4-methyl-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.615826
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9377097
• LogD (pH = 7.4): 2.3966637
• Log P: 2.4209564
• 摩尔折射率: 111.0363 cm^3
• 极化性: 38.301807 Å^3
• 极化表面积: 98.72 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: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -3.01
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 4