[3-({1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 785467
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C22H22N4O2/c27-15-18-4-1-3-16(10-18)9-17-6-8-26(14-17)22(28)20-12-24-21(25-13-20)19-5-2-7-23-11-19/h1-5,7,10-13,17,27H,6,8-9,14-15H2
• InChIKey: WVFWDEMUVYYPOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-({1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [3-({1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: [3-({1-[(2-pyridin-3-ylpyrimidin-5-yl)carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9773556
• LogD (pH = 7.4): 1.9855648
• Log P: 1.9856707
• 摩尔折射率: 118.3728 cm^3
• 极化性: 41.285114 Å^3
• 极化表面积: 79.21 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: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.57
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5