5-ethyl-6-methyl-N4-[2-(morpholin-4-yl)butyl]pyrimidine-2,4-diamine

• ChemBase编号: 634591
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: n1c(c(c(nc1N)C)CC)NCC(N1CCOCC1)CC
• Canonical SMILES: CCC(N1CCOCC1)CNc1nc(N)nc(c1CC)C
• InChI: InChI=1S/C15H27N5O/c1-4-12(20-6-8-21-9-7-20)10-17-14-13(5-2)11(3)18-15(16)19-14/h12H,4-10H2,1-3H3,(H3,16,17,18,19)
• InChIKey: QBAQMNDGLZBFRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-6-methyl-N4-[2-(morpholin-4-yl)butyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-6-methyl-N4-[2-(morpholin-4-yl)butyl]pyrimidine-2,4-diamine
• 别名: 5-ethyl-6-methyl-N~4~-(2-morpholin-4-ylbutyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.76502
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3746669
• LogD (pH = 7.4): 1.1142266
• Log P: 1.7954329
• 摩尔折射率: 88.1461 cm^3
• 极化性: 32.407555 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: 2.44
• LOG S: -1.46
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 6