6-(morpholin-4-yl)-N4-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]pyrimidine-2,4-diamine

• ChemBase编号: 764392
• 分子式: C12H19N9O
• 平均质量: 305.33896
• 单一同位素质量: 305.17125627
• SMILES: n1c(cc(nc1N)NCCCc1nnn[nH]1)N1CCOCC1
• Canonical SMILES: Nc1nc(NCCCc2nnn[nH]2)cc(n1)N1CCOCC1
• InChI: InChI=1S/C12H19N9O/c13-12-15-10(14-3-1-2-9-17-19-20-18-9)8-11(16-12)21-4-6-22-7-5-21/h8H,1-7H2,(H3,13,14,15,16)(H,17,18,19,20)
• InChIKey: HHZGHKDPGIXTHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(morpholin-4-yl)-N4-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-(morpholin-4-yl)-N4-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]pyrimidine-2,4-diamine
• 别名: 6-morpholin-4-yl-N~4~-[3-(1H-tetrazol-5-yl)propyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 5.064264
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -1.8860276
• LogD (pH = 7.4): -1.6467984
• Log P: -1.8503062
• 摩尔折射率: 87.3472 cm^3
• 极化性: 29.50625 Å^3
• 极化表面积: 130.76 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: 6
• 质子供体: 3
• Log P: 0.05
• LOG S: -2.78
• 极化表面积: 130.76 Å^2
• 可自由旋转的化学键: 6