N-methyl-4-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 779646
• 分子式: C15H19N5O2S
• 平均质量: 333.40866
• 单一同位素质量: 333.12594587
• SMILES: c1(nc(sc1)NC)C(=O)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C15H19N5O2S/c1-16-15-18-11(9-23-15)14(22)20-6-3-4-10(8-20)12(21)13-17-5-7-19(13)2/h5,7,9-10H,3-4,6,8H2,1-2H3,(H,16,18)
• InChIKey: FAHDVYCUSYTARU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC传统名: N-methyl-4-[3-(1-methylimidazole-2-carbonyl)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• 别名: (1-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-3-piperidinyl)(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.574263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.92271876
• LogD (pH = 7.4): 0.93870914
• Log P: 0.9389176
• 摩尔折射率: 88.807 cm^3
• 极化性: 32.578175 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: -1.23
• LOG S: -1.89
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4