2-tert-butyl-N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 774250
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: n1c(c(C(=O)NCC(c2c(ccs2)C)N(C)C)cnc1C(C)(C)C)O
• Canonical SMILES: CN(C(c1sccc1C)CNC(=O)c1cnc(nc1O)C(C)(C)C)C
• InChI: InChI=1S/C18H26N4O2S/c1-11-7-8-25-14(11)13(22(5)6)10-19-15(23)12-9-20-17(18(2,3)4)21-16(12)24/h7-9,13H,10H2,1-6H3,(H,19,23)(H,20,21,24)
• InChIKey: PHEUGDIYOLSMQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-hydroxypyrimidine-5-carboxamide
• 别名: 2-tert-butyl-N-[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.912119
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.826936
• LogD (pH = 7.4): 3.6160338
• Log P: 4.5387754
• 摩尔折射率: 101.5516 cm^3
• 极化性: 38.187325 Å^3
• 极化表面积: 78.35 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: 2
• Log P: 2.68
• LOG S: -4.13
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6