5-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 849760
• 分子式: C21H26F2N4O
• 平均质量: 388.4541464
• 单一同位素质量: 388.20746791
• SMILES: N1(C(=O)c2cnc(nc2)NC(C)C)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C21H26F2N4O/c1-14(2)26-21-24-11-17(12-25-21)20(28)27-9-3-4-16(13-27)6-5-15-7-8-18(22)19(23)10-15/h7-8,10-12,14,16H,3-6,9,13H2,1-2H3,(H,24,25,26)
• InChIKey: QLPCQTVJHYMQHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 5-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-N-isopropylpyrimidin-2-amine
• 别名: 5-({3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)-N-isopropyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.869906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.796278
• LogD (pH = 7.4): 3.796358
• Log P: 3.796359
• 摩尔折射率: 107.2447 cm^3
• 极化性: 39.088116 Å^3
• 极化表面积: 58.12 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: 2.8
• LOG S: -4.42
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6