6-(morpholin-4-yl)-N4-(1-propylpiperidin-3-yl)pyrimidine-2,4-diamine

• ChemBase编号: 740504
• 分子式: C16H28N6O
• 平均质量: 320.43312
• 单一同位素质量: 320.23245955
• SMILES: n1c(cc(nc1N)NC1CN(CCC1)CCC)N1CCOCC1
• Canonical SMILES: CCCN1CCCC(C1)Nc1cc(nc(n1)N)N1CCOCC1
• InChI: InChI=1S/C16H28N6O/c1-2-5-21-6-3-4-13(12-21)18-14-11-15(20-16(17)19-14)22-7-9-23-10-8-22/h11,13H,2-10,12H2,1H3,(H3,17,18,19,20)
• InChIKey: HJZGPKZUMZIYJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(morpholin-4-yl)-N4-(1-propylpiperidin-3-yl)pyrimidine-2,4-diamine
• IUPAC传统名: 6-(morpholin-4-yl)-N4-(1-propylpiperidin-3-yl)pyrimidine-2,4-diamine
• 别名: 6-morpholin-4-yl-N~4~-(1-propylpiperidin-3-yl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.041962
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.0964909
• LogD (pH = 7.4): 0.30566484
• Log P: 1.8143716
• 摩尔折射率: 96.1955 cm^3
• 极化性: 34.816998 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.91
• LOG S: -3.01
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5