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

• ChemBase编号: 635505
• 分子式: C17H13N7S
• 平均质量: 347.39702
• 单一同位素质量: 347.09531445
• SMILES: n1c(scc1CNc1nc(c2ncccc2)ccn1)c1ncccn1
• Canonical SMILES: c1ccc(nc1)c1ccnc(n1)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C17H13N7S/c1-2-6-18-13(4-1)14-5-9-21-17(24-14)22-10-12-11-25-16(23-12)15-19-7-3-8-20-15/h1-9,11H,10H2,(H,21,22,24)
• InChIKey: YLAKANDQHKPQOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.781671
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.666869
• LogD (pH = 7.4): 2.6690078
• Log P: 2.6690352
• 摩尔折射率: 116.437 cm^3
• 极化性: 36.785908 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: 1.25
• LOG S: -2.69
• 极化表面积: 89.37 Å^2
• 可自由旋转的化学键: 5