N4-methyl-N4-[2-(morpholin-4-yl)propyl]-6-(propan-2-yloxy)pyrimidine-2,4-diamine

• ChemBase编号: 710831
• 分子式: C15H27N5O2
• 平均质量: 309.40718
• 单一同位素质量: 309.21647513
• SMILES: n1c(cc(nc1N)OC(C)C)N(CC(N1CCOCC1)C)C
• Canonical SMILES: CC(Oc1cc(nc(n1)N)N(CC(N1CCOCC1)C)C)C
• InChI: InChI=1S/C15H27N5O2/c1-11(2)22-14-9-13(17-15(16)18-14)19(4)10-12(3)20-5-7-21-8-6-20/h9,11-12H,5-8,10H2,1-4H3,(H2,16,17,18)
• InChIKey: NJPCBPGHGAKTQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-N4-[2-(morpholin-4-yl)propyl]-6-(propan-2-yloxy)pyrimidine-2,4-diamine
• IUPAC传统名: 6-isopropoxy-N4-methyl-N4-[2-(morpholin-4-yl)propyl]pyrimidine-2,4-diamine
• 别名: 6-isopropoxy-N~4~-methyl-N~4~-(2-morpholin-4-ylpropyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.34897
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.040609363
• LogD (pH = 7.4): 1.8744594
• Log P: 2.0289853
• 摩尔折射率: 89.5673 cm^3
• 极化性: 33.25418 Å^3
• 极化表面积: 76.74 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: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -2.94
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 6