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

• ChemBase编号: 753857
• 分子式: C15H18N8O
• 平均质量: 326.35642
• 单一同位素质量: 326.16035724
• SMILES: n1c(nc(cc1OC(C)C)NCc1cc(c2nnn[nH]2)ccc1)N
• Canonical SMILES: CC(Oc1cc(NCc2cccc(c2)c2[nH]nnn2)nc(n1)N)C
• InChI: InChI=1S/C15H18N8O/c1-9(2)24-13-7-12(18-15(16)19-13)17-8-10-4-3-5-11(6-10)14-20-22-23-21-14/h3-7,9H,8H2,1-2H3,(H3,16,17,18,19)(H,20,21,22,23)
• InChIKey: UMDOYEPRWOZRJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(propan-2-yloxy)-N4-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-isopropoxy-N4-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrimidine-2,4-diamine
• 别名: 6-isopropoxy-N~4~-[3-(1H-tetrazol-5-yl)benzyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 4.6302814
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.020702895
• LogD (pH = 7.4): 0.5191285
• Log P: 0.132303
• 摩尔折射率: 105.7949 cm^3
• 极化性: 33.804646 Å^3
• 极化表面积: 127.52 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: 2.58
• LOG S: -3.79
• 极化表面积: 127.52 Å^2
• 可自由旋转的化学键: 6