5-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-4-methylpyrimidin-2-amine

• ChemBase编号: 660075
• 分子式: C19H22F2N4O
• 平均质量: 360.4009864
• 单一同位素质量: 360.17616778
• SMILES: C(=O)(c1c(nc(nc1)N)C)N1CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H22F2N4O/c1-12-15(10-23-19(22)24-12)18(26)25-8-2-3-14(11-25)5-4-13-6-7-16(20)17(21)9-13/h6-7,9-10,14H,2-5,8,11H2,1H3,(H2,22,23,24)
• InChIKey: MFSACYJZBDDEST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-4-methylpyrimidin-2-amine
• IUPAC传统名: 5-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-4-methylpyrimidin-2-amine
• 别名: 5-({3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)-4-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.993673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8506327
• LogD (pH = 7.4): 2.8526168
• Log P: 2.8526423
• 摩尔折射率: 97.1754 cm^3
• 极化性: 35.355732 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.95
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4