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

• ChemBase编号: 510382
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c1([nH]c(=O)cc(n1)CCn1nccc1)c1cc(CN(Cc2occc2)C)ccc1
• Canonical SMILES: CN(Cc1ccco1)Cc1cccc(c1)c1nc(CCn2cccn2)cc(=O)[nH]1
• InChI: InChI=1S/C22H23N5O2/c1-26(16-20-7-3-12-29-20)15-17-5-2-6-18(13-17)22-24-19(14-21(28)25-22)8-11-27-10-4-9-23-27/h2-7,9-10,12-14H,8,11,15-16H2,1H3,(H,24,25,28)
• InChIKey: IFAPILZFEBEPOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.094066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09132161
• LogD (pH = 7.4): 1.6364737
• Log P: 1.9539912
• 摩尔折射率: 124.4947 cm^3
• 极化性: 42.15442 Å^3
• 极化表面积: 75.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.58
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 8