N4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine

• ChemBase编号: 417742
• 分子式: C16H24N6OS
• 平均质量: 348.46636
• 单一同位素质量: 348.17323042
• SMILES: n1c(cc(nc1N)NCc1nc(cs1)C(C)(C)C)N1CCOCC1
• Canonical SMILES: Nc1nc(NCc2scc(n2)C(C)(C)C)cc(n1)N1CCOCC1
• InChI: InChI=1S/C16H24N6OS/c1-16(2,3)11-10-24-14(19-11)9-18-12-8-13(21-15(17)20-12)22-4-6-23-7-5-22/h8,10H,4-7,9H2,1-3H3,(H3,17,18,20,21)
• InChIKey: AWHRJHLPMYDBSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• 别名: N~4~-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-6-morpholin-4-ylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.948788
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.5108085
• LogD (pH = 7.4): 2.7163565
• Log P: 2.838171
• 摩尔折射率: 99.1345 cm^3
• 极化性: 35.814777 Å^3
• 极化表面积: 89.19 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: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.02
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 5