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

• ChemBase编号: 671672
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n1c(N2CCC(Oc3c(C)cccc3)CC2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C16H21N5O/c1-11-4-2-3-5-13(11)22-12-6-8-21(9-7-12)15-10-14(17)19-16(18)20-15/h2-5,10,12H,6-9H2,1H3,(H4,17,18,19,20)
• InChIKey: KTCSNRYSSYFYRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.082273
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0604156
• LogD (pH = 7.4): 2.352131
• Log P: 2.533261
• 摩尔折射率: 90.1501 cm^3
• 极化性: 32.46651 Å^3
• 极化表面积: 90.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.47
• 极化表面积: 90.29 Å^2
• 可自由旋转的化学键: 3