6-(oxolan-2-yl)-2-(3-{[(prop-2-en-1-yl)(pyridin-2-ylmethyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 402919
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: n1c([nH]c(=O)cc1C1OCCC1)c1cc(CN(Cc2ncccc2)CC=C)ccc1
• Canonical SMILES: C=CCN(Cc1ccccn1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)C1CCCO1
• InChI: InChI=1S/C24H26N4O2/c1-2-12-28(17-20-9-3-4-11-25-20)16-18-7-5-8-19(14-18)24-26-21(15-23(29)27-24)22-10-6-13-30-22/h2-5,7-9,11,14-15,22H,1,6,10,12-13,16-17H2,(H,26,27,29)
• InChIKey: ASDCKZWRYAGFPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.054306
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6169382
• LogD (pH = 7.4): 2.777198
• Log P: 2.8698635
• 摩尔折射率: 118.9843 cm^3
• 极化性: 45.161938 Å^3
• 极化表面积: 66.82 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: 1.63
• LOG S: -2.23
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8