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

• ChemBase编号: 704885
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: C(=O)(N1C(c2ncccc2)CCC1)c1c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: Oc1nc(COc2ccccc2)ncc1C(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C21H20N4O3/c26-20-16(13-23-19(24-20)14-28-15-7-2-1-3-8-15)21(27)25-12-6-10-18(25)17-9-4-5-11-22-17/h1-5,7-9,11,13,18H,6,10,12,14H2,(H,23,24,26)
• InChIKey: YSMMPMXYSXQZGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.558468
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4752505
• LogD (pH = 7.4): 3.4891229
• Log P: 3.4896026
• 摩尔折射率: 103.6948 cm^3
• 极化性: 39.435974 Å^3
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.79
• LOG S: -1.32
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 5