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

• ChemBase编号: 756105
• 分子式: C12H16N4S
• 平均质量: 248.34724
• 单一同位素质量: 248.10956753
• SMILES: c1(ncc(cn1)CC)N(Cc1nc(sc1)C)C
• Canonical SMILES: CCc1cnc(nc1)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C12H16N4S/c1-4-10-5-13-12(14-6-10)16(3)7-11-8-17-9(2)15-11/h5-6,8H,4,7H2,1-3H3
• InChIKey: KFNYIXUYOHEVIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.380128
• LogD (pH = 7.4): 2.3823297
• Log P: 2.3823578
• 摩尔折射率: 70.4786 cm^3
• 极化性: 26.102167 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.33
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4