4-hydroxy-N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 456721
• 分子式: C19H15N5O3
• 平均质量: 361.3541
• 单一同位素质量: 361.11748937
• SMILES: n1c(c(C(=O)NCc2nc3c(o2)cccc3C)cnc1c1cnccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)NCc1oc2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H15N5O3/c1-11-4-2-6-14-16(11)23-15(27-14)10-22-18(25)13-9-21-17(24-19(13)26)12-5-3-7-20-8-12/h2-9H,10H2,1H3,(H,22,25)(H,21,24,26)
• InChIKey: SNNNKYYUBMKONR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.733918
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0410821
• LogD (pH = 7.4): 3.0487664
• Log P: 3.0490644
• 摩尔折射率: 107.8919 cm^3
• 极化性: 38.063816 Å^3
• 极化表面积: 114.03 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: 7
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.91
• 极化表面积: 114.03 Å^2
• 可自由旋转的化学键: 4