N4-[3-(cyclopentyloxy)propyl]-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 817627
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: n1c(nc(cc1NCCCOC1CCCC1)C)N
• Canonical SMILES: Cc1cc(NCCCOC2CCCC2)nc(n1)N
• InChI: InChI=1S/C13H22N4O/c1-10-9-12(17-13(14)16-10)15-7-4-8-18-11-5-2-3-6-11/h9,11H,2-8H2,1H3,(H3,14,15,16,17)
• InChIKey: RBVPKXITXSVDNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[3-(cyclopentyloxy)propyl]-6-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[3-(cyclopentyloxy)propyl]-6-methylpyrimidine-2,4-diamine
• 别名: N~4~-[3-(cyclopentyloxy)propyl]-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.048983
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.39746717
• LogD (pH = 7.4): 0.6671127
• Log P: 1.4658874
• 摩尔折射率: 74.7896 cm^3
• 极化性: 27.277792 Å^3
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.64
• LOG S: -2.78
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 6