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

• ChemBase编号: 653228
• 分子式: C16H17N5S
• 平均质量: 311.40468
• 单一同位素质量: 311.12046657
• SMILES: c1(nc(cc(n1)C)NCc1nc(sc1)CC)c1cnccc1
• Canonical SMILES: CCc1scc(n1)CNc1cc(C)nc(n1)c1cccnc1
• InChI: InChI=1S/C16H17N5S/c1-3-15-20-13(10-22-15)9-18-14-7-11(2)19-16(21-14)12-5-4-6-17-8-12/h4-8,10H,3,9H2,1-2H3,(H,18,19,21)
• InChIKey: VRNHRLMBKMDXAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.849472
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3647575
• LogD (pH = 7.4): 2.8620598
• Log P: 2.874111
• 摩尔折射率: 99.4417 cm^3
• 极化性: 33.625145 Å^3
• 极化表面积: 63.59 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.65
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5