N,N-dimethyl-2-[methyl({[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl})amino]propanamide

• ChemBase编号: 489477
• 分子式: C14H24N4OS
• 平均质量: 296.43156
• 单一同位素质量: 296.16708241
• SMILES: c1(ncc(s1)CN(C(C(=O)N(C)C)C)C)N1CCCC1
• Canonical SMILES: CC(C(=O)N(C)C)N(Cc1cnc(s1)N1CCCC1)C
• InChI: InChI=1S/C14H24N4OS/c1-11(13(19)16(2)3)17(4)10-12-9-15-14(20-12)18-7-5-6-8-18/h9,11H,5-8,10H2,1-4H3
• InChIKey: ZLKJAIDGYGHWHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[methyl({[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl})amino]propanamide
• IUPAC传统名: N,N-dimethyl-2-[methyl({[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl})amino]propanamide
• 别名: N,N-dimethyl-2-{methyl[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]amino}propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.25493467
• LogD (pH = 7.4): 1.4900151
• Log P: 1.5911232
• 摩尔折射率: 83.2302 cm^3
• 极化性: 31.513128 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 1.65
• LOG S: -2.77
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5