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

• ChemBase编号: 645906
• 分子式: C16H17N5S
• 平均质量: 311.40468
• 单一同位素质量: 311.12046657
• SMILES: c1(nc(cs1)CCNc1ncnc(c1)CC)c1cnccc1
• Canonical SMILES: CCc1ncnc(c1)NCCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C16H17N5S/c1-2-13-8-15(20-11-19-13)18-7-5-14-10-22-16(21-14)12-4-3-6-17-9-12/h3-4,6,8-11H,2,5,7H2,1H3,(H,18,19,20)
• InChIKey: IPSSMQBXLVOJKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9060954
• LogD (pH = 7.4): 2.4439304
• Log P: 2.4577255
• 摩尔折射率: 99.3909 cm^3
• 极化性: 33.62801 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.53
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 6