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

• ChemBase编号: 659146
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: c1(nc(sc1)NC)C(=O)N1CCC(c2ncncc2C)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC(CC1)c1ncncc1C
• InChI: InChI=1S/C15H19N5OS/c1-10-7-17-9-18-13(10)11-3-5-20(6-4-11)14(21)12-8-22-15(16-2)19-12/h7-9,11H,3-6H2,1-2H3,(H,16,19)
• InChIKey: OGXDQYQVIHGBFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[4-(5-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC传统名: N-methyl-4-[4-(5-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• 别名: N-methyl-4-{[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]carbonyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.208252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.463861
• LogD (pH = 7.4): 1.4638925
• Log P: 1.4638928
• 摩尔折射率: 87.5265 cm^3
• 极化性: 32.02246 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.18
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3