N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 549578
• 分子式: C15H18F3N5OS
• 平均质量: 373.3965296
• 单一同位素质量: 373.11841588
• SMILES: c1(nc(cs1)CNc1nc(ccn1)CCC(F)(F)F)N1CCOCC1
• Canonical SMILES: FC(CCc1ccnc(n1)NCc1csc(n1)N1CCOCC1)(F)F
• InChI: InChI=1S/C15H18F3N5OS/c16-15(17,18)3-1-11-2-4-19-13(21-11)20-9-12-10-25-14(22-12)23-5-7-24-8-6-23/h2,4,10H,1,3,5-9H2,(H,19,20,21)
• InChIKey: HOGYTTZZGIHYSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.7062867
• Log P: 2.7064672
• 摩尔折射率: 89.74 cm^3
• 极化性: 32.272217 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.050489
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6923711

Provided by Chembridge

• Log P: 0.57
• LOG S: -2.41
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1