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

• ChemBase编号: 507315
• 分子式: C12H20N4O2S
• 平均质量: 284.3778
• 单一同位素质量: 284.1306969
• SMILES: c1(nc(sc1)CN(C)C)C(=O)NCC1(CCNC1)O
• Canonical SMILES: CN(Cc1scc(n1)C(=O)NCC1(O)CNCC1)C
• InChI: InChI=1S/C12H20N4O2S/c1-16(2)5-10-15-9(6-19-10)11(17)14-8-12(18)3-4-13-7-12/h6,13,18H,3-5,7-8H2,1-2H3,(H,14,17)
• InChIKey: QJGOLOLSDCNHRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.807713
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.0947495
• LogD (pH = 7.4): -3.9292338
• Log P: -1.0757663
• 摩尔折射率: 74.2121 cm^3
• 极化性: 28.68536 Å^3
• 极化表面积: 77.49 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: 5
• 质子供体: 3
• Log P: -1.28
• LOG S: -1.49
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 5