5-methyl-N4-{3-[(1-methylpiperidin-4-yl)oxy]propyl}pyrimidine-2,4-diamine

• ChemBase编号: 507734
• 分子式: C14H25N5O
• 平均质量: 279.3812
• 单一同位素质量: 279.20591045
• SMILES: n1c(c(cnc1N)C)NCCCOC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)OCCCNc1nc(N)ncc1C
• InChI: InChI=1S/C14H25N5O/c1-11-10-17-14(15)18-13(11)16-6-3-9-20-12-4-7-19(2)8-5-12/h10,12H,3-9H2,1-2H3,(H3,15,16,17,18)
• InChIKey: CVWGTGWYOVRJMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N4-{3-[(1-methylpiperidin-4-yl)oxy]propyl}pyrimidine-2,4-diamine
• IUPAC传统名: 5-methyl-N4-{3-[(1-methylpiperidin-4-yl)oxy]propyl}pyrimidine-2,4-diamine
• 别名: 5-methyl-N~4~-{3-[(1-methylpiperidin-4-yl)oxy]propyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.64825
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9621916
• LogD (pH = 7.4): -1.2906117
• Log P: 0.52004296
• 摩尔折射率: 84.2772 cm^3
• 极化性: 30.646187 Å^3
• 极化表面积: 76.3 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: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -0.89
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 6