2-[(5-{[(furan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}pyrimidin-2-yl)amino]acetic acid

• ChemBase编号: 556523
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: c1(ncc(CN(Cc2cscc2)Cc2occc2)cn1)NCC(=O)O
• Canonical SMILES: OC(=O)CNc1ncc(cn1)CN(Cc1ccsc1)Cc1ccco1
• InChI: InChI=1S/C17H18N4O3S/c22-16(23)8-20-17-18-6-14(7-19-17)10-21(9-13-3-5-25-12-13)11-15-2-1-4-24-15/h1-7,12H,8-11H2,(H,22,23)(H,18,19,20)
• InChIKey: MLWHSMHPEWTJQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-{[(furan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}pyrimidin-2-yl)amino]acetic acid
• IUPAC传统名: [(5-{[(furan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}pyrimidin-2-yl)amino]acetic acid
• 别名: [(5-{[(2-furylmethyl)(3-thienylmethyl)amino]methyl}pyrimidin-2-yl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.948329
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8120065
• LogD (pH = 7.4): -1.2413968
• Log P: -0.80476314
• 摩尔折射率: 96.2113 cm^3
• 极化性: 35.68179 Å^3
• 极化表面积: 91.49 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: 6
• 质子供体: 2
• Log P: 2.06
• LOG S: -5.64
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 9