2-[4-(morpholin-4-ylmethyl)phenyl]-6-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 786086
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1([nH]c(=O)cc(n1)CCn1nccc1)c1ccc(CN2CCOCC2)cc1
• Canonical SMILES: O=c1cc(CCn2cccn2)nc([nH]1)c1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C20H23N5O2/c26-19-14-18(6-9-25-8-1-7-21-25)22-20(23-19)17-4-2-16(3-5-17)15-24-10-12-27-13-11-24/h1-5,7-8,14H,6,9-13,15H2,(H,22,23,26)
• InChIKey: UDRVKRAUOAFZSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.07397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18774626
• LogD (pH = 7.4): 1.0812218
• Log P: 1.2027922
• 摩尔折射率: 116.5657 cm^3
• 极化性: 39.347748 Å^3
• 极化表面积: 71.75 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: 1
• Log P: 0.77
• LOG S: -2.52
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6