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

• ChemBase编号: 568482
• 分子式: C15H15N5S2
• 平均质量: 329.4431
• 单一同位素质量: 329.07688751
• SMILES: n1c(csc1CSC)CNc1nc(c2ccncc2)ccn1
• Canonical SMILES: CSCc1scc(n1)CNc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C15H15N5S2/c1-21-10-14-19-12(9-22-14)8-18-15-17-7-4-13(20-15)11-2-5-16-6-3-11/h2-7,9H,8,10H2,1H3,(H,17,18,20)
• InChIKey: LVWIAGRFCZZJEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-4-(pyridin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-4-(pyridin-4-yl)pyrimidin-2-amine
• 别名: N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-4-(4-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• 极化性: 35.680763 Å^3
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.901338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.196039
• LogD (pH = 7.4): 2.2177963
• Log P: 2.21808
• 摩尔折射率: 91.6891 cm^3

Provided by Chembridge

• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.35