2-{4-[(3-hydroxyazetidin-1-yl)methyl]phenyl}-6-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 767442
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1([nH]c(=O)cc(n1)CCn1nccc1)c1ccc(CN2CC(C2)O)cc1
• Canonical SMILES: OC1CN(C1)Cc1ccc(cc1)c1nc(CCn2cccn2)cc(=O)[nH]1
• InChI: InChI=1S/C19H21N5O2/c25-17-12-23(13-17)11-14-2-4-15(5-3-14)19-21-16(10-18(26)22-19)6-9-24-8-1-7-20-24/h1-5,7-8,10,17,25H,6,9,11-13H2,(H,21,22,26)
• InChIKey: JEVIKABAHPVMQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-hydroxyazetidin-1-yl)methyl]phenyl}-6-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{4-[(3-hydroxyazetidin-1-yl)methyl]phenyl}-6-[2-(pyrazol-1-yl)ethyl]-3H-pyrimidin-4-one
• 别名: 2-{4-[(3-hydroxyazetidin-1-yl)methyl]phenyl}-6-[2-(1H-pyrazol-1-yl)ethyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.0729
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.57009387
• LogD (pH = 7.4): 0.53843975
• Log P: 0.6194328
• 摩尔折射率: 111.4847 cm^3
• 极化性: 37.43647 Å^3
• 极化表面积: 82.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.2
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6