[3-({1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 557781
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: n1c(N2CC(Cc3cc(CO)ccc3)CC2)ncc(c1N1CCOCC1)F
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)c1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C20H25FN4O2/c21-18-12-22-20(23-19(18)24-6-8-27-9-7-24)25-5-4-16(13-25)10-15-2-1-3-17(11-15)14-26/h1-3,11-12,16,26H,4-10,13-14H2
• InChIKey: JOBFVNXLTWJTEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-({1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [3-({1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: (3-{[1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.043482
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.931435
• LogD (pH = 7.4): 3.0434124
• Log P: 3.0450613
• 摩尔折射率: 104.6544 cm^3
• 极化性: 38.290543 Å^3
• 极化表面积: 61.72 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: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.55
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5