2-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methyl-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 602466
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: n1c(sc2c1c(cc(C(=O)NCC1CN(CC1)CC)c2)C)N
• Canonical SMILES: CCN1CCC(C1)CNC(=O)c1cc(C)c2c(c1)sc(n2)N
• InChI: InChI=1S/C16H22N4OS/c1-3-20-5-4-11(9-20)8-18-15(21)12-6-10(2)14-13(7-12)22-16(17)19-14/h6-7,11H,3-5,8-9H2,1-2H3,(H2,17,19)(H,18,21)
• InChIKey: RSHLUDVZHRLNDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.713633
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3558184
• LogD (pH = 7.4): 0.110724956
• Log P: 1.9977365
• 摩尔折射率: 90.6366 cm^3
• 极化性: 35.033348 Å^3
• 极化表面积: 71.25 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: 2
• Log P: 1.96
• LOG S: -3.2
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4