N4-[3-(1H-imidazol-1-yl)propyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine

• ChemBase编号: 449914
• 分子式: C14H21N7O
• 平均质量: 303.36284
• 单一同位素质量: 303.18075833
• SMILES: n1c(cc(nc1N)NCCCn1cncc1)N1CCOCC1
• Canonical SMILES: Nc1nc(NCCCn2cncc2)cc(n1)N1CCOCC1
• InChI: InChI=1S/C14H21N7O/c15-14-18-12(17-2-1-4-20-5-3-16-11-20)10-13(19-14)21-6-8-22-9-7-21/h3,5,10-11H,1-2,4,6-9H2,(H3,15,17,18,19)
• InChIKey: TWTGTKNAHAFLJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[3-(1H-imidazol-1-yl)propyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-[3-(imidazol-1-yl)propyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• 别名: N~4~-[3-(1H-imidazol-1-yl)propyl]-6-morpholin-4-ylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.049723
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4909269
• LogD (pH = 7.4): 0.21025582
• Log P: 0.41771877
• 摩尔折射率: 88.4985 cm^3
• 极化性: 31.171417 Å^3
• 极化表面积: 94.12 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: 1.19
• LOG S: -2.43
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 6