2-{[5-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)pyrimidin-2-yl]amino}acetic acid

• ChemBase编号: 504352
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: c1(ncc(CN(Cc2ccc(F)cc2)CC=C)cn1)NCC(=O)O
• Canonical SMILES: C=CCN(Cc1ccc(cc1)F)Cc1cnc(nc1)NCC(=O)O
• InChI: InChI=1S/C17H19FN4O2/c1-2-7-22(11-13-3-5-15(18)6-4-13)12-14-8-19-17(20-9-14)21-10-16(23)24/h2-6,8-9H,1,7,10-12H2,(H,23,24)(H,19,20,21)
• InChIKey: YRQVKPFSHUFWSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)pyrimidin-2-yl]amino}acetic acid
• IUPAC传统名: {[5-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)pyrimidin-2-yl]amino}acetic acid
• 别名: [(5-{[allyl(4-fluorobenzyl)amino]methyl}pyrimidin-2-yl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.9425547
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.50785464
• LogD (pH = 7.4): -0.8114998
• Log P: -0.5052435
• 摩尔折射率: 91.4811 cm^3
• 极化性: 33.639347 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 2.48
• LOG S: -5.8
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 9