N-[2-(morpholin-4-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 667079
• 分子式: C13H19F3N4O
• 平均质量: 304.3113696
• 单一同位素质量: 304.15109591
• SMILES: C(F)(F)(F)CCc1nc(ncc1)NCCN1CCOCC1
• Canonical SMILES: FC(CCc1ccnc(n1)NCCN1CCOCC1)(F)F
• InChI: InChI=1S/C13H19F3N4O/c14-13(15,16)3-1-11-2-4-17-12(19-11)18-5-6-20-7-9-21-10-8-20/h2,4H,1,3,5-10H2,(H,17,18,19)
• InChIKey: VCFMVSDIQLPZEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(morpholin-4-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-(2-morpholin-4-ylethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• LogD (pH = 5.5): 0.643042
• LogD (pH = 7.4): 1.4380795
• Log P: 1.4680799
• 摩尔折射率: 74.5584 cm^3
• 极化性: 27.02378 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.387976
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 1.01
• LOG S: -1.27
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1