N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-tert-butyl-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 833093
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: n1c(c(C(=O)NCCCc2nc(sc2)N)cnc1C(C)(C)C)O
• Canonical SMILES: Nc1scc(n1)CCCNC(=O)c1cnc(nc1O)C(C)(C)C
• InChI: InChI=1S/C15H21N5O2S/c1-15(2,3)13-18-7-10(12(22)20-13)11(21)17-6-4-5-9-8-23-14(16)19-9/h7-8H,4-6H2,1-3H3,(H2,16,19)(H,17,21)(H,18,20,22)
• InChIKey: QTMWRCIZQCUATO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-tert-butyl-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-tert-butyl-4-hydroxypyrimidine-5-carboxamide
• 别名: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-tert-butyl-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.889571
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.1188905
• LogD (pH = 7.4): 3.1807678
• Log P: 3.1817646
• 摩尔折射率: 90.2455 cm^3
• 极化性: 33.375824 Å^3
• 极化表面积: 114.02 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: 5
• 质子供体: 3
• Log P: 1.43
• LOG S: -2.87
• 极化表面积: 114.02 Å^2
• 可自由旋转的化学键: 6