N-({2-[(dimethylamino)methyl]phenyl}methyl)-4-hydroxy-N-methyl-2-(3-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 593987
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(C(=O)N(Cc2c(CN(C)C)cccc2)C)c(nc(nc1)c1cc(ccc1)C)O
• Canonical SMILES: CN(Cc1ccccc1CN(C(=O)c1cnc(nc1O)c1cccc(c1)C)C)C
• InChI: InChI=1S/C23H26N4O2/c1-16-8-7-11-17(12-16)21-24-13-20(22(28)25-21)23(29)27(4)15-19-10-6-5-9-18(19)14-26(2)3/h5-13H,14-15H2,1-4H3,(H,24,25,28)
• InChIKey: ZIWCGNFRURRWID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(dimethylamino)methyl]phenyl}methyl)-4-hydroxy-N-methyl-2-(3-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-({2-[(dimethylamino)methyl]phenyl}methyl)-4-hydroxy-N-methyl-2-(3-methylphenyl)pyrimidine-5-carboxamide
• 别名: N-{2-[(dimethylamino)methyl]benzyl}-4-hydroxy-N-methyl-2-(3-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.843462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8446345
• LogD (pH = 7.4): 3.6130846
• Log P: 4.8014617
• 摩尔折射率: 127.4961 cm^3
• 极化性: 44.35455 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 2.7
• LOG S: -4.35
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6