2-[(5-{[(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amino]methyl}pyrimidin-2-yl)amino]acetic acid

• ChemBase编号: 609524
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(ncc(cn1)CN(CC#Cc1ccccc1)CC=C)NCC(=O)O
• Canonical SMILES: C=CCN(Cc1cnc(nc1)NCC(=O)O)CC#Cc1ccccc1
• InChI: InChI=1S/C19H20N4O2/c1-2-10-23(11-6-9-16-7-4-3-5-8-16)15-17-12-20-19(21-13-17)22-14-18(24)25/h2-5,7-8,12-13H,1,10-11,14-15H2,(H,24,25)(H,20,21,22)
• InChIKey: HZEOFEXAGIGCFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-{[(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amino]methyl}pyrimidin-2-yl)amino]acetic acid
• IUPAC传统名: [(5-{[(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amino]methyl}pyrimidin-2-yl)amino]acetic acid
• 别名: [(5-{[allyl(3-phenylprop-2-yn-1-yl)amino]methyl}pyrimidin-2-yl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.941923
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.16016237
• LogD (pH = 7.4): -0.7400677
• Log P: -0.14031048
• 摩尔折射率: 96.8966 cm^3
• 极化性: 36.531437 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.02
• LOG S: -3.74
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 10