2-amino-N-{2-[cyclopentyl(methyl)amino]ethyl}-N-methyl-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 549158
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: n1c(sc2c1cc(C(=O)N(CCN(C1CCCC1)C)C)cc2)N
• Canonical SMILES: CN(C1CCCC1)CCN(C(=O)c1ccc2c(c1)nc(s2)N)C
• InChI: InChI=1S/C17H24N4OS/c1-20(13-5-3-4-6-13)9-10-21(2)16(22)12-7-8-15-14(11-12)19-17(18)23-15/h7-8,11,13H,3-6,9-10H2,1-2H3,(H2,18,19)
• InChIKey: BGSKSVAOFKXUJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{2-[cyclopentyl(methyl)amino]ethyl}-N-methyl-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: 2-amino-N-{2-[cyclopentyl(methyl)amino]ethyl}-N-methyl-1,3-benzothiazole-5-carboxamide
• 别名: 2-amino-N-{2-[cyclopentyl(methyl)amino]ethyl}-N-methyl-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 16.232347
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7161938
• LogD (pH = 7.4): 0.66554344
• Log P: 2.6401346
• 摩尔折射率: 94.6065 cm^3
• 极化性: 36.95362 Å^3
• 极化表面积: 62.46 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: 1
• Log P: 2.71
• LOG S: -3.07
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 5