N2-{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}-N4,N4,5-trimethylpyrimidine-2,4-diamine

• ChemBase编号: 691743
• 分子式: C14H21N5OS
• 平均质量: 307.41444
• 单一同位素质量: 307.14668132
• SMILES: n1c(c(cnc1NCc1sc(nc1C)COC)C)N(C)C
• Canonical SMILES: COCc1nc(c(s1)CNc1ncc(c(n1)N(C)C)C)C
• InChI: InChI=1S/C14H21N5OS/c1-9-6-15-14(18-13(9)19(3)4)16-7-11-10(2)17-12(21-11)8-20-5/h6H,7-8H2,1-5H3,(H,15,16,18)
• InChIKey: YTJAWQGBGKSJKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}-N4,N4,5-trimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}-N4,N4,5-trimethylpyrimidine-2,4-diamine
• 别名: N~2~-{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}-N~4~,N~4~,5-trimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.904611
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.86215657
• LogD (pH = 7.4): 1.8984791
• Log P: 2.013241
• 摩尔折射率: 87.7361 cm^3
• 极化性: 31.639738 Å^3
• 极化表面积: 63.17 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: 1.92
• LOG S: -3.08
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 6