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

• ChemBase编号: 685780
• 分子式: C23H25FN4O
• 平均质量: 392.4692032
• 单一同位素质量: 392.20123966
• SMILES: c1([nH]c(=O)cc(n1)CCN)c1cc(CN(Cc2ccc(F)cc2)CC=C)ccc1
• Canonical SMILES: C=CCN(Cc1ccc(cc1)F)Cc1cccc(c1)c1nc(CCN)cc(=O)[nH]1
• InChI: InChI=1S/C23H25FN4O/c1-2-12-28(15-17-6-8-20(24)9-7-17)16-18-4-3-5-19(13-18)23-26-21(10-11-25)14-22(29)27-23/h2-9,13-14H,1,10-12,15-16,25H2,(H,26,27,29)
• InChIKey: NHRRDJPDERZJFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.994538
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.369845
• LogD (pH = 7.4): 0.28367752
• Log P: 2.1074655
• 摩尔折射率: 116.4403 cm^3
• 极化性: 43.58673 Å^3
• 极化表面积: 70.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 9