2-[(dimethylamino)methyl]-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 600964
• 分子式: C13H22N4OS
• 平均质量: 282.40498
• 单一同位素质量: 282.15143234
• SMILES: c1(nc(sc1)CN(C)C)C(=O)NCC1CN(CC1)C
• Canonical SMILES: CN(Cc1scc(n1)C(=O)NCC1CCN(C1)C)C
• InChI: InChI=1S/C13H22N4OS/c1-16(2)8-12-15-11(9-19-12)13(18)14-6-10-4-5-17(3)7-10/h9-10H,4-8H2,1-3H3,(H,14,18)
• InChIKey: OYFRAJFIFXHCEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylamino)methyl]-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[(dimethylamino)methyl]-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazole-4-carboxamide
• 别名: 2-[(dimethylamino)methyl]-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): -1.3774302
• Log P: 0.19116344
• 摩尔折射率: 78.3085 cm^3
• 极化性: 29.864952 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.282766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7573187

Provided by Chembridge

• Log P: 0.16
• LOG S: -2.71
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1