N-methyl-4-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}-1,3-thiazol-2-amine

• ChemBase编号: 590002
• 分子式: C17H29N5OS
• 平均质量: 351.51006
• 单一同位素质量: 351.20928157
• SMILES: c1(nc(sc1)NC)C(=O)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC(CC1)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C17H29N5OS/c1-13(21-10-8-20(3)9-11-21)14-4-6-22(7-5-14)16(23)15-12-24-17(18-2)19-15/h12-14H,4-11H2,1-3H3,(H,18,19)
• InChIKey: CPUFNOIIRJRUNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}-1,3-thiazol-2-amine
• IUPAC传统名: N-methyl-4-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}-1,3-thiazol-2-amine
• 别名: N-methyl-4-({4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}carbonyl)-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.208254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1106267
• LogD (pH = 7.4): -0.69619775
• Log P: 1.224011
• 摩尔折射率: 100.1713 cm^3
• 极化性: 37.63255 Å^3
• 极化表面积: 51.71 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: 4
• 质子供体: 1
• Log P: -0.92
• LOG S: -2.29
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 4