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

• ChemBase编号: 771934
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1c(c(C(=O)NCCCN(c2ccccc2)C)cnc1c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)NCCCN(c1ccccc1)C
• InChI: InChI=1S/C20H21N5O2/c1-25(15-8-3-2-4-9-15)13-7-12-22-19(26)16-14-23-18(24-20(16)27)17-10-5-6-11-21-17/h2-6,8-11,14H,7,12-13H2,1H3,(H,22,26)(H,23,24,27)
• InChIKey: JDLMRQWAOYVNQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.6229315
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.36333
• LogD (pH = 7.4): 3.6268184
• Log P: 3.6317794
• 摩尔折射率: 115.257 cm^3
• 极化性: 39.4741 Å^3
• 极化表面积: 91.24 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: 5
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.12
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 7