N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-6-(piperidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 422266
• 分子式: C15H21N7
• 平均质量: 299.37414
• 单一同位素质量: 299.18584371
• SMILES: c1(cc(ncn1)N(Cc1cnc(nc1)N)C)N1CCCCC1
• Canonical SMILES: Nc1ncc(cn1)CN(c1ncnc(c1)N1CCCCC1)C
• InChI: InChI=1S/C15H21N7/c1-21(10-12-8-17-15(16)18-9-12)13-7-14(20-11-19-13)22-5-3-2-4-6-22/h7-9,11H,2-6,10H2,1H3,(H2,16,17,18)
• InChIKey: JKMQAKAZQHWPAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-6-(piperidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-6-(piperidin-1-yl)pyrimidin-4-amine
• 别名: 5-{[methyl(6-piperidin-1-ylpyrimidin-4-yl)amino]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.580084
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6391024
• LogD (pH = 7.4): 1.8385317
• Log P: 1.9559271
• 摩尔折射率: 90.2718 cm^3
• 极化性: 31.921005 Å^3
• 极化表面积: 84.06 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.09
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 4