6-[3-(2-methylphenoxymethyl)piperidin-1-yl]pyrimidine-2,4-diamine

• ChemBase编号: 670971
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1c(N2CC(COc3c(C)cccc3)CCC2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCCC(C1)COc1ccccc1C
• InChI: InChI=1S/C17H23N5O/c1-12-5-2-3-7-14(12)23-11-13-6-4-8-22(10-13)16-9-15(18)20-17(19)21-16/h2-3,5,7,9,13H,4,6,8,10-11H2,1H3,(H4,18,19,20,21)
• InChIKey: QLZMLUNZZPLNPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(2-methylphenoxymethyl)piperidin-1-yl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-[3-(2-methylphenoxymethyl)piperidin-1-yl]pyrimidine-2,4-diamine
• 别名: 6-{3-[(2-methylphenoxy)methyl]-1-piperidinyl}-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 17.082022
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5631537
• LogD (pH = 7.4): 2.8545816
• Log P: 3.0354185
• 摩尔折射率: 94.8693 cm^3
• 极化性: 34.30683 Å^3
• 极化表面积: 90.29 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: 2.85
• LOG S: -3.92
• 极化表面积: 90.29 Å^2
• 可自由旋转的化学键: 4