2-(4-tert-butylphenoxymethyl)-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 685544
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: c1(c(nc(nc1)COc1ccc(C(C)(C)C)cc1)O)C(=O)NCc1c(n(nc1)C)C
• Canonical SMILES: O=C(c1cnc(nc1O)COc1ccc(cc1)C(C)(C)C)NCc1cnn(c1C)C
• InChI: InChI=1S/C22H27N5O3/c1-14-15(11-25-27(14)5)10-24-20(28)18-12-23-19(26-21(18)29)13-30-17-8-6-16(7-9-17)22(2,3)4/h6-9,11-12H,10,13H2,1-5H3,(H,24,28)(H,23,26,29)
• InChIKey: MRWSGCPXCJDXKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-tert-butylphenoxymethyl)-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: 2-(4-tert-butylphenoxymethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-hydroxypyrimidine-5-carboxamide
• 别名: 2-[(4-tert-butylphenoxy)methyl]-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.565795
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.8670561
• LogD (pH = 7.4): 3.867009
• Log P: 3.8672993
• 摩尔折射率: 126.9099 cm^3
• 极化性: 43.162914 Å^3
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.93
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 7