5-ethyl-6-methyl-N4-{3-[(1-methylpiperidin-4-yl)oxy]propyl}pyrimidine-2,4-diamine

• ChemBase编号: 435635
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: n1c(c(c(nc1N)C)CC)NCCCOC1CCN(CC1)C
• Canonical SMILES: CCc1c(NCCCOC2CCN(CC2)C)nc(nc1C)N
• InChI: InChI=1S/C16H29N5O/c1-4-14-12(2)19-16(17)20-15(14)18-8-5-11-22-13-6-9-21(3)10-7-13/h13H,4-11H2,1-3H3,(H3,17,18,19,20)
• InChIKey: VWUIAJBUPCWNMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-6-methyl-N4-{3-[(1-methylpiperidin-4-yl)oxy]propyl}pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-6-methyl-N4-{3-[(1-methylpiperidin-4-yl)oxy]propyl}pyrimidine-2,4-diamine
• 别名: 5-ethyl-6-methyl-N~4~-{3-[(1-methylpiperidin-4-yl)oxy]propyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.766985
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.905619
• LogD (pH = 7.4): -1.0877589
• Log P: 1.0959817
• 摩尔折射率: 93.4697 cm^3
• 极化性: 34.247566 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.74
• LOG S: -1.98
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 7