N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-hydroxy-N-methyl-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 520210
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(C(=O)N(Cc2cc(n[nH]2)C(C)(C)C)C)c(nc(nc1)c1sccc1)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)c1cccs1)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C18H21N5O2S/c1-18(2,3)14-8-11(21-22-14)10-23(4)17(25)12-9-19-15(20-16(12)24)13-6-5-7-26-13/h5-9H,10H2,1-4H3,(H,21,22)(H,19,20,24)
• InChIKey: OGTDPAUFNBVRQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-hydroxy-N-methyl-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-4-hydroxy-N-methyl-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-hydroxy-N-methyl-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.665702
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.1677804
• LogD (pH = 7.4): 4.16811
• Log P: 4.168346
• 摩尔折射率: 112.6609 cm^3
• 极化性: 38.329685 Å^3
• 极化表面积: 95.0 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: 5
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.36
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 5