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

• ChemBase编号: 557018
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1c([nH]c(=O)cc1C1COCC1)c1cc(CN(CCn2nccc2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)c1nc(cc(=O)[nH]1)C1COCC1)CCn1cccn1
• InChI: InChI=1S/C21H25N5O2/c1-25(9-10-26-8-3-7-22-26)14-16-4-2-5-17(12-16)21-23-19(13-20(27)24-21)18-6-11-28-15-18/h2-5,7-8,12-13,18H,6,9-11,14-15H2,1H3,(H,23,24,27)
• InChIKey: YPBFUTPVUJBTHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.1359005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3364497
• LogD (pH = 7.4): 0.4277418
• Log P: 1.0765609
• 摩尔折射率: 121.2195 cm^3
• 极化性: 41.187817 Å^3
• 极化表面积: 71.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.81
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7