6-methyl-2-propyl-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 595802
• 分子式: C16H18N6S
• 平均质量: 326.41932
• 单一同位素质量: 326.13136561
• SMILES: c1(nc(cs1)CNc1nc(nc(c1)C)CCC)c1nccnc1
• Canonical SMILES: CCCc1nc(NCc2csc(n2)c2cnccn2)cc(n1)C
• InChI: InChI=1S/C16H18N6S/c1-3-4-14-20-11(2)7-15(22-14)19-8-12-10-23-16(21-12)13-9-17-5-6-18-13/h5-7,9-10H,3-4,8H2,1-2H3,(H,19,20,22)
• InChIKey: MOTOAZRXGVTNCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-propyl-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-methyl-2-propyl-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-4-amine
• 别名: 6-methyl-2-propyl-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.127235
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0965726
• LogD (pH = 7.4): 2.3361537
• Log P: 2.4476962
• 摩尔折射率: 101.388 cm^3
• 极化性: 34.60341 Å^3
• 极化表面积: 76.48 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: 2.28
• LOG S: -3.53
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 6