2,5-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 555423
• 分子式: C13H21N3OS
• 平均质量: 267.39034
• 单一同位素质量: 267.14053331
• SMILES: c1(nc(sc1C)C)C(=O)NCCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCNC(=O)c1nc(sc1C)C
• InChI: InChI=1S/C13H21N3OS/c1-9-12(15-10(2)18-9)13(17)14-7-6-11-5-4-8-16(11)3/h11H,4-8H2,1-3H3,(H,14,17)
• InChIKey: XEHYSTAGOFWNEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3-thiazole-4-carboxamide
• 别名: 2,5-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.165887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9012499
• LogD (pH = 7.4): -0.43946168
• Log P: 1.4052997
• 摩尔折射率: 74.4622 cm^3
• 极化性: 28.177645 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 1.0
• LOG S: -2.0
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4