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

• ChemBase编号: 745165
• 分子式: C18H23N7S
• 平均质量: 369.48712
• 单一同位素质量: 369.17356477
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(c2nc(ccn2)NCC)CCC1
• Canonical SMILES: CCNc1ccnc(n1)N1CCCC(C1)c1nccn1Cc1ncsc1
• InChI: InChI=1S/C18H23N7S/c1-2-19-16-5-6-21-18(23-16)25-8-3-4-14(10-25)17-20-7-9-24(17)11-15-12-26-13-22-15/h5-7,9,12-14H,2-4,8,10-11H2,1H3,(H,19,21,23)
• InChIKey: MIVLDFKACDRSKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.24977364
• LogD (pH = 7.4): 2.1273065
• Log P: 2.3792272
• 摩尔折射率: 105.586 cm^3
• 极化性: 38.45375 Å^3
• 极化表面积: 71.76 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.17
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6