4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-{[5-(pyridin-2-yl)thiophen-2-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 633610
• 分子式: C17H15N7S
• 平均质量: 349.4129
• 单一同位素质量: 349.11096452
• SMILES: c1(ncnn1C)c1nc(ncc1)NCc1sc(cc1)c1ncccc1
• Canonical SMILES: Cn1ncnc1c1ccnc(n1)NCc1ccc(s1)c1ccccn1
• InChI: InChI=1S/C17H15N7S/c1-24-16(21-11-22-24)14-7-9-19-17(23-14)20-10-12-5-6-15(25-12)13-4-2-3-8-18-13/h2-9,11H,10H2,1H3,(H,19,20,23)
• InChIKey: MQAQAXTZCDUIQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-{[5-(pyridin-2-yl)thiophen-2-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4-(2-methyl-1,2,4-triazol-3-yl)-N-{[5-(pyridin-2-yl)thiophen-2-yl]methyl}pyrimidin-2-amine
• 别名: 4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-[(5-pyridin-2-yl-2-thienyl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.986008
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7994223
• LogD (pH = 7.4): 2.8026826
• Log P: 2.8027244
• 摩尔折射率: 119.5631 cm^3
• 极化性: 37.795315 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.84
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5