N2-[1-(cyclohexylmethyl)piperidin-3-yl]pyrimidine-2,4-diamine

• ChemBase编号: 609223
• 分子式: C16H27N5
• 平均质量: 289.41908
• 单一同位素质量: 289.22664589
• SMILES: n1c(nccc1N)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: Nc1ccnc(n1)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C16H27N5/c17-15-8-9-18-16(20-15)19-14-7-4-10-21(12-14)11-13-5-2-1-3-6-13/h8-9,13-14H,1-7,10-12H2,(H3,17,18,19,20)
• InChIKey: FJBMCAPAETYHKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[1-(cyclohexylmethyl)piperidin-3-yl]pyrimidine-2,4-diamine
• IUPAC传统名: N2-[1-(cyclohexylmethyl)piperidin-3-yl]pyrimidine-2,4-diamine
• 别名: N~2~-[1-(cyclohexylmethyl)-3-piperidinyl]-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 14.891089
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4506642
• LogD (pH = 7.4): 0.55814296
• Log P: 2.5653236
• 摩尔折射率: 88.8513 cm^3
• 极化性: 32.981506 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: 2.17
• LOG S: -2.16
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4