N-methyl-4-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 382957
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(C(=O)N2C(CN(c3c(C)cccc3)CC2)C)nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C17H22N4OS/c1-12-6-4-5-7-15(12)20-8-9-21(13(2)10-20)16(22)14-11-23-17(18-3)19-14/h4-7,11,13H,8-10H2,1-3H3,(H,18,19)
• InChIKey: RUHHWPHHSJWEJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC传统名: N-methyl-4-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-amine
• 别名: N-methyl-4-{[2-methyl-4-(2-methylphenyl)-1-piperazinyl]carbonyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.207317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.132686
• LogD (pH = 7.4): 3.1410382
• Log P: 3.1411457
• 摩尔折射率: 95.4419 cm^3
• 极化性: 34.913406 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.42
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3