6-(propan-2-yloxy)-N4-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 727840
• 分子式: C15H17N7OS
• 平均质量: 343.40678
• 单一同位素质量: 343.1215292
• SMILES: n1c(scc1CNc1nc(nc(c1)OC(C)C)N)c1ncccn1
• Canonical SMILES: CC(Oc1cc(NCc2csc(n2)c2ncccn2)nc(n1)N)C
• InChI: InChI=1S/C15H17N7OS/c1-9(2)23-12-6-11(21-15(16)22-12)19-7-10-8-24-14(20-10)13-17-4-3-5-18-13/h3-6,8-9H,7H2,1-2H3,(H3,16,19,21,22)
• InChIKey: UXLHXEGIDJPPBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.322577
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.1528791
• LogD (pH = 7.4): 2.3812346
• Log P: 2.5078535
• 摩尔折射率: 115.1597 cm^3
• 极化性: 34.131508 Å^3
• 极化表面积: 111.73 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: 2
• Log P: 2.01
• LOG S: -3.42
• 极化表面积: 111.73 Å^2
• 可自由旋转的化学键: 6