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

• ChemBase编号: 432424
• 分子式: C13H15F3N4S
• 平均质量: 316.3452096
• 单一同位素质量: 316.09695216
• SMILES: n1c(c(sc1C)CNc1nc(ccn1)CCC(F)(F)F)C
• Canonical SMILES: Cc1nc(c(s1)CNc1nccc(n1)CCC(F)(F)F)C
• InChI: InChI=1S/C13H15F3N4S/c1-8-11(21-9(2)19-8)7-18-12-17-6-4-10(20-12)3-5-13(14,15)16/h4,6H,3,5,7H2,1-2H3,(H,17,18,20)
• InChIKey: OOOHVMKKJZHFAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.311268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.422495
• LogD (pH = 7.4): 2.4378767
• Log P: 2.438076
• 摩尔折射率: 76.1021 cm^3
• 极化性: 27.265007 Å^3
• 极化表面积: 50.7 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: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.53
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5