N-ethyl-4-methyl-5-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 319675
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(C(=O)N2C(c3ncccc3)CCCC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCCCC1c1ccccn1)C
• InChI: InChI=1S/C17H22N4OS/c1-3-18-17-20-12(2)15(23-17)16(22)21-11-7-5-9-14(21)13-8-4-6-10-19-13/h4,6,8,10,14H,3,5,7,9,11H2,1-2H3,(H,18,20)
• InChIKey: CRAIYPVJCJRUHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-methyl-5-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC传统名: N-ethyl-4-methyl-5-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• 别名: N-ethyl-4-methyl-5-[(2-pyridin-2-ylpiperidin-1-yl)carbonyl]-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.333661
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3438299
• LogD (pH = 7.4): 2.3580868
• Log P: 2.3582716
• 摩尔折射率: 92.7503 cm^3
• 极化性: 34.71474 Å^3
• 极化表面积: 58.12 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: 0.86
• LOG S: -1.04
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4