4-hydroxy-N-methyl-N-[(6-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 499857
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c1(C(=O)N(Cc2nc3c([nH]2)cc(cc3)C)C)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N(Cc1[nH]c2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C22H21N5O2/c1-13-4-7-15(8-5-13)20-23-11-16(21(28)26-20)22(29)27(3)12-19-24-17-9-6-14(2)10-18(17)25-19/h4-11H,12H2,1-3H3,(H,24,25)(H,23,26,28)
• InChIKey: UFQSXFBADZMXBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-N-[(6-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-N-[(5-methyl-3H-1,3-benzodiazol-2-yl)methyl]-2-(4-methylphenyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.732417
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.6747227
• LogD (pH = 7.4): 4.8589377
• Log P: 4.862158
• 摩尔折射率: 122.2321 cm^3
• 极化性: 43.382904 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.45
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4