4-hydroxy-N-{2-[methyl(phenyl)amino]propyl}-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 607957
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NCC(N(c2ccccc2)C)C)cn1)O
• Canonical SMILES: CC(N(c1ccccc1)C)CNC(=O)c1cnc(nc1O)c1csc(n1)C
• InChI: InChI=1S/C19H21N5O2S/c1-12(24(3)14-7-5-4-6-8-14)9-21-18(25)15-10-20-17(23-19(15)26)16-11-27-13(2)22-16/h4-8,10-12H,9H2,1-3H3,(H,21,25)(H,20,23,26)
• InChIKey: VGZVLIQKYHANFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-{2-[methyl(phenyl)amino]propyl}-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-{2-[methyl(phenyl)amino]propyl}-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-{2-[methyl(phenyl)amino]propyl}-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.592731
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.9514816
• LogD (pH = 7.4): 3.9943085
• Log P: 3.9951644
• 摩尔折射率: 116.6164 cm^3
• 极化性: 39.936478 Å^3
• 极化表面积: 91.24 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: 2.64
• LOG S: -4.25
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 6