N4-{3-[cyclopentyl(methyl)amino]propyl}-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 720801
• 分子式: C14H25N5
• 平均质量: 263.3818
• 单一同位素质量: 263.21099583
• SMILES: n1c(nc(cc1NCCCN(C1CCCC1)C)C)N
• Canonical SMILES: CN(C1CCCC1)CCCNc1cc(C)nc(n1)N
• InChI: InChI=1S/C14H25N5/c1-11-10-13(18-14(15)17-11)16-8-5-9-19(2)12-6-3-4-7-12/h10,12H,3-9H2,1-2H3,(H3,15,16,17,18)
• InChIKey: QXABQOTWDQCSIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.049036
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.811241
• LogD (pH = 7.4): -2.0586061
• Log P: 1.5315075
• 摩尔折射率: 81.7652 cm^3
• 极化性: 29.948221 Å^3
• 极化表面积: 67.07 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: 2.79
• LOG S: -1.84
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6