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

• ChemBase编号: 390826
• 分子式: C18H15N7S
• 平均质量: 361.4236
• 单一同位素质量: 361.11096452
• SMILES: c1(nc(cs1)CNc1nc(nc(c1)C)c1cnccc1)c1nccnc1
• Canonical SMILES: Cc1cc(NCc2csc(n2)c2cnccn2)nc(n1)c1cccnc1
• InChI: InChI=1S/C18H15N7S/c1-12-7-16(25-17(23-12)13-3-2-4-19-8-13)22-9-14-11-26-18(24-14)15-10-20-5-6-21-15/h2-8,10-11H,9H2,1H3,(H,22,23,25)
• InChIKey: JUSPCXPWCLZINI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.848475
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4797368
• LogD (pH = 7.4): 1.976022
• Log P: 1.9880595
• 摩尔折射率: 120.7899 cm^3
• 极化性: 38.531 Å^3
• 极化表面积: 89.37 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: 6
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.08
• 极化表面积: 89.37 Å^2
• 可自由旋转的化学键: 5