5-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 690913
• 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(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)N1CCCC(C1)CCc1c(F)cccc1F)C
• InChI: InChI=1S/C21H26F2N4O/c1-14(2)26-21-24-11-16(12-25-21)20(28)27-10-4-5-15(13-27)8-9-17-18(22)6-3-7-19(17)23/h3,6-7,11-12,14-15H,4-5,8-10,13H2,1-2H3,(H,24,25,26)
• InChIKey: ULBNJUIBOGIRTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 5-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}-N-isopropylpyrimidin-2-amine
• 别名: 5-({3-[2-(2,6-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: 39.093296 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: 2.93
• LOG S: -4.53
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6