3-[(4-ethyl-5-methylpyrimidin-2-yl)amino]-2-(thiophen-3-ylmethyl)propan-1-ol

• ChemBase编号: 419131
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: n1c(nc(c(c1)C)CC)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNc1ncc(c(n1)CC)C
• InChI: InChI=1S/C15H21N3OS/c1-3-14-11(2)7-16-15(18-14)17-8-13(9-19)6-12-4-5-20-10-12/h4-5,7,10,13,19H,3,6,8-9H2,1-2H3,(H,16,17,18)
• InChIKey: CPYSIXPUJYEHAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-ethyl-5-methylpyrimidin-2-yl)amino]-2-(thiophen-3-ylmethyl)propan-1-ol
• IUPAC传统名: 3-[(4-ethyl-5-methylpyrimidin-2-yl)amino]-2-(thiophen-3-ylmethyl)propan-1-ol
• 别名: 3-[(4-ethyl-5-methylpyrimidin-2-yl)amino]-2-(3-thienylmethyl)propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.3833885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.741093
• LogD (pH = 7.4): 2.7544498
• Log P: 2.754623
• 摩尔折射率: 84.4976 cm^3
• 极化性: 31.19993 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.29
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 7