N4-[1-(cyclohexylmethyl)piperidin-3-yl]pyrimidine-4,6-diamine

• ChemBase编号: 438596
• 分子式: C16H27N5
• 平均质量: 289.41908
• 单一同位素质量: 289.22664589
• SMILES: c1(ncnc(c1)N)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: Nc1ncnc(c1)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C16H27N5/c17-15-9-16(19-12-18-15)20-14-7-4-8-21(11-14)10-13-5-2-1-3-6-13/h9,12-14H,1-8,10-11H2,(H3,17,18,19,20)
• InChIKey: ARLYWKHYFZEZTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[1-(cyclohexylmethyl)piperidin-3-yl]pyrimidine-4,6-diamine
• IUPAC传统名: N4-[1-(cyclohexylmethyl)piperidin-3-yl]pyrimidine-4,6-diamine
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-4,6-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 19.163355
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0589347
• LogD (pH = 7.4): 0.32879117
• Log P: 2.480995
• 摩尔折射率: 89.2188 cm^3
• 极化性: 32.977303 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: 2.52
• LOG S: -2.46
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4