5-ethyl-N,2-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 602938
• 分子式: C14H20N4S
• 平均质量: 276.4004
• 单一同位素质量: 276.14086766
• SMILES: c1(nc(ncc1CC)C)N(CCc1c(ncs1)C)C
• Canonical SMILES: CCc1cnc(nc1N(CCc1scnc1C)C)C
• InChI: InChI=1S/C14H20N4S/c1-5-12-8-15-11(3)17-14(12)18(4)7-6-13-10(2)16-9-19-13/h8-9H,5-7H2,1-4H3
• InChIKey: KNQDPMSBXWHZCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N,2-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 5-ethyl-N,2-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrimidin-4-amine
• 别名: 5-ethyl-N,2-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5505548
• LogD (pH = 7.4): 3.211182
• Log P: 3.2323256
• 摩尔折射率: 80.793 cm^3
• 极化性: 29.619495 Å^3
• 极化表面积: 41.91 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: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.79
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5