N4-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 414483
• 分子式: C17H21F2N5
• 平均质量: 333.3789464
• 单一同位素质量: 333.17650214
• SMILES: n1c(nc(cc1NC1CCN(Cc2cc(c(cc2)F)F)CC1)C)N
• Canonical SMILES: Cc1cc(NC2CCN(CC2)Cc2ccc(c(c2)F)F)nc(n1)N
• InChI: InChI=1S/C17H21F2N5/c1-11-8-16(23-17(20)21-11)22-13-4-6-24(7-5-13)10-12-2-3-14(18)15(19)9-12/h2-3,8-9,13H,4-7,10H2,1H3,(H3,20,21,22,23)
• InChIKey: SYNHGPNSWYHZGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-6-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-6-methylpyrimidine-2,4-diamine
• 别名: N~4~-[1-(3,4-difluorobenzyl)piperidin-4-yl]-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.04418
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4915621
• LogD (pH = 7.4): 1.1171384
• Log P: 2.1348844
• 摩尔折射率: 92.964 cm^3
• 极化性: 33.375355 Å^3
• 极化表面积: 67.07 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: 2
• Log P: 2.94
• LOG S: -2.89
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4