N-ethyl-5-{1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1H-imidazol-2-yl}pyrimidin-2-amine

• ChemBase编号: 740493
• 分子式: C18H17N7S
• 平均质量: 363.43948
• 单一同位素质量: 363.12661458
• SMILES: c1(n(c2cc(c3nnc(s3)C)ccc2)ccn1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)c1nccn1c1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C18H17N7S/c1-3-19-18-21-10-14(11-22-18)16-20-7-8-25(16)15-6-4-5-13(9-15)17-24-23-12(2)26-17/h4-11H,3H2,1-2H3,(H,19,21,22)
• InChIKey: XXCDZIHGCIUVEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1H-imidazol-2-yl}pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-{1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]imidazol-2-yl}pyrimidin-2-amine
• 别名: N-ethyl-5-{1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1H-imidazol-2-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.709266
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9972867
• LogD (pH = 7.4): 2.263796
• Log P: 2.2689233
• 摩尔折射率: 135.5342 cm^3
• 极化性: 39.66513 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.65
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5