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

• ChemBase编号: 584719
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: n1c(sc2c1c(cc(C(=O)NCC1(CC1)Cn1cncc1)c2)C)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C17H19N5OS/c1-11-6-12(7-13-14(11)21-16(18)24-13)15(23)20-8-17(2-3-17)9-22-5-4-19-10-22/h4-7,10H,2-3,8-9H2,1H3,(H2,18,21)(H,20,23)
• InChIKey: IZGUACOPGBPGNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.709679
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4667072
• LogD (pH = 7.4): 1.9628552
• Log P: 2.0313694
• 摩尔折射率: 94.0817 cm^3
• 极化性: 36.23825 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.74
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5