6-(morpholin-4-yl)-N4-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 483148
• 分子式: C16H19N9O
• 平均质量: 353.38176
• 单一同位素质量: 353.17125627
• SMILES: n1c(cc(nc1N)NCc1cc(c2nnn[nH]2)ccc1)N1CCOCC1
• Canonical SMILES: Nc1nc(NCc2cccc(c2)c2nnn[nH]2)cc(n1)N1CCOCC1
• InChI: InChI=1S/C16H19N9O/c17-16-19-13(9-14(20-16)25-4-6-26-7-5-25)18-10-11-2-1-3-12(8-11)15-21-23-24-22-15/h1-3,8-9H,4-7,10H2,(H3,17,18,19,20)(H,21,22,23,24)
• InChIKey: DOYKDOSNVNEATD-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)phenyl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-(morpholin-4-yl)-N4-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrimidine-2,4-diamine
• 别名: 6-morpholin-4-yl-N~4~-[3-(1H-tetrazol-5-yl)benzyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 4.2908797
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -0.97828585
• LogD (pH = 7.4): -0.27012417
• Log P: -0.85738796
• 摩尔折射率: 113.6674 cm^3
• 极化性: 36.081554 Å^3
• 极化表面积: 130.76 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: 6
• 质子供体: 3
• Log P: 1.35
• LOG S: -2.93
• 极化表面积: 130.76 Å^2
• 可自由旋转的化学键: 5