2-(3-methylphenyl)-5-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 771396
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: C(=O)(N1C(c2ncccc2)CCC1)c1c(nc(nc1)c1cc(ccc1)C)O
• Canonical SMILES: Cc1cccc(c1)c1ncc(c(n1)O)C(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C21H20N4O2/c1-14-6-4-7-15(12-14)19-23-13-16(20(26)24-19)21(27)25-11-5-9-18(25)17-8-2-3-10-22-17/h2-4,6-8,10,12-13,18H,5,9,11H2,1H3,(H,23,24,26)
• InChIKey: FHEQXUUOMSZTLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylphenyl)-5-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-(3-methylphenyl)-5-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-(3-methylphenyl)-5-[(2-pyridin-2-ylpyrrolidin-1-yl)carbonyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.774461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.330259
• LogD (pH = 7.4): 4.344246
• Log P: 4.3446097
• 摩尔折射率: 113.5606 cm^3
• 极化性: 39.352367 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -1.82
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3