N4-[1-(cyclohexylmethyl)piperidin-3-yl]-N2,6-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 356048
• 分子式: C18H31N5
• 平均质量: 317.47224
• 单一同位素质量: 317.25794602
• SMILES: n1c(nc(cc1NC1CN(CC2CCCCC2)CCC1)C)NC
• Canonical SMILES: CNc1nc(NC2CCCN(C2)CC2CCCCC2)cc(n1)C
• InChI: InChI=1S/C18H31N5/c1-14-11-17(22-18(19-2)20-14)21-16-9-6-10-23(13-16)12-15-7-4-3-5-8-15/h11,15-16H,3-10,12-13H2,1-2H3,(H2,19,20,21,22)
• InChIKey: AOWPAOCMLDKCCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[1-(cyclohexylmethyl)piperidin-3-yl]-N2,6-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[1-(cyclohexylmethyl)piperidin-3-yl]-N2,6-dimethylpyrimidine-2,4-diamine
• 别名: N~4~-[1-(cyclohexylmethyl)-3-piperidinyl]-N~2~,6-dimethyl-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 17.016308
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0271084
• LogD (pH = 7.4): 0.48771852
• Log P: 2.9983978
• 摩尔折射率: 98.9362 cm^3
• 极化性: 36.588253 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.05
• LOG S: -3.11
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5