N,N-dimethyl-5-{1-[(5-methylpyrazin-2-yl)methyl]-1H-imidazol-2-yl}-1,3-thiazol-2-amine

• ChemBase编号: 524224
• 分子式: C14H16N6S
• 平均质量: 300.38204
• 单一同位素质量: 300.11571554
• SMILES: c1(c2n(Cc3ncc(nc3)C)ccn2)sc(nc1)N(C)C
• Canonical SMILES: Cc1ncc(nc1)Cn1ccnc1c1cnc(s1)N(C)C
• InChI: InChI=1S/C14H16N6S/c1-10-6-17-11(7-16-10)9-20-5-4-15-13(20)12-8-18-14(21-12)19(2)3/h4-8H,9H2,1-3H3
• InChIKey: ZAHWLTKXNURHIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{1-[(5-methylpyrazin-2-yl)methyl]-1H-imidazol-2-yl}-1,3-thiazol-2-amine
• IUPAC传统名: N,N-dimethyl-5-{1-[(5-methylpyrazin-2-yl)methyl]imidazol-2-yl}-1,3-thiazol-2-amine
• 别名: N,N-dimethyl-5-{1-[(5-methylpyrazin-2-yl)methyl]-1H-imidazol-2-yl}-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8589174
• LogD (pH = 7.4): 1.0497515
• Log P: 1.0529852
• 摩尔折射率: 92.2736 cm^3
• 极化性: 31.354475 Å^3
• 极化表面积: 59.73 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: 0
• Log P: -0.44
• LOG S: -2.33
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4