5-[4-(morpholin-4-yl)piperidine-1-carbonyl]-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 774149
• 分子式: C15H20F3N5O2
• 平均质量: 359.3468096
• 单一同位素质量: 359.15690957
• SMILES: c1(c(C(F)(F)F)nc(nc1)N)C(=O)N1CCC(N2CCOCC2)CC1
• Canonical SMILES: Nc1ncc(c(n1)C(F)(F)F)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C15H20F3N5O2/c16-15(17,18)12-11(9-20-14(19)21-12)13(24)23-3-1-10(2-4-23)22-5-7-25-8-6-22/h9-10H,1-8H2,(H2,19,20,21)
• InChIKey: FABPDJFDEKXHEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(morpholin-4-yl)piperidine-1-carbonyl]-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: 5-[4-(morpholin-4-yl)piperidine-1-carbonyl]-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: 5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]-4-(trifluoromethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.513345
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5623423
• LogD (pH = 7.4): 3.0162899E-5
• Log P: 0.26959243
• 摩尔折射率: 86.3678 cm^3
• 极化性: 31.160723 Å^3
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.15
• LOG S: -3.0
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 3