(2R)-2-({4-[({2,4-diaminofuro[2,3-d]pyrimidin-5-yl}methyl)(methyl)amino]phenyl}formamido)pentanedioic acid

• ChemBase编号: 1792
• 分子式: C20H22N6O6
• 平均质量: 442.42528
• 单一同位素质量: 442.16008245
• SMILES: CN(Cc1coc2c1c(N)nc(N)n2)c1ccc(cc1)C(=O)N[C@H](CCC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CC[C@H](C(=O)O)NC(=O)c1ccc(cc1)N(Cc1coc2c1c(N)nc(n2)N)C
• InChI: InChI=1S/C20H22N6O6/c1-26(8-11-9-32-18-15(11)16(21)24-20(22)25-18)12-4-2-10(3-5-12)17(29)23-13(19(30)31)6-7-14(27)28/h2-5,9,13H,6-8H2,1H3,(H,23,29)(H,27,28)(H,30,31)(H4,21,22,24,25)/t13-/m1/s1
• InChIKey: WXINNGCGSCFUCR-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-({4-[({2,4-diaminofuro[2,3-d]pyrimidin-5-yl}methyl)(methyl)amino]phenyl}formamido)pentanedioic acid
• IUPAC传统名: (2R)-2-({4-[({2,4-diaminofuro[2,3-d]pyrimidin-5-yl}methyl)(methyl)amino]phenyl}formamido)pentanedioic acid
• 别名: Furo[2,3d]Pyrimidine Antifolate

登记号

• PubChem SID: 160965248; 46506042
• PubChem CID: 46936288

理论计算性质

JChem

• Log P: -0.58324593
• 摩尔折射率: 115.5615 cm^3
• 极化性: 42.187904 Å^3
• 极化表面积: 197.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 3.218249
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): -2.8389869
• LogD (pH = 7.4): -5.7626996

ALOGPS 2.1

• LOG S: -3.02
• 溶解度: 4.25e-01 g/l
• Log P: 0.37

详细说明

DrugBank - DB02026

Drug information: experimental