N-ethyl-5-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrimidin-2-amine

• ChemBase编号: 749529
• 分子式: C19H23N7OS
• 平均质量: 397.49722
• 单一同位素质量: 397.16847939
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)c2cnc(nc2)NCC)CCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H23N7OS/c1-2-20-19-22-8-15(9-23-19)18(27)26-6-3-4-14(10-26)17-21-5-7-25(17)11-16-12-28-13-24-16/h5,7-9,12-14H,2-4,6,10-11H2,1H3,(H,20,22,23)
• InChIKey: YSJDYYFMJZLNHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.321615
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.33357581
• LogD (pH = 7.4): 0.9488872
• Log P: 0.97471815
• 摩尔折射率: 109.7157 cm^3
• 极化性: 40.26414 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.84
• LOG S: -2.69
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6