(6R)-6-phenyl-5,6,7,8-tetrahydropteridine-2,4-diamine

• ChemBase编号: 2622
• 分子式: C12H14N6
• 平均质量: 242.27976
• 单一同位素质量: 242.12799448
• SMILES: n1c(N)nc(N)c2c1NC[C@H](N2)c1ccccc1
• Canonical SMILES: Nc1nc(N)c2c(n1)NC[C@H](N2)c1ccccc1
• InChI: InChI=1S/C12H14N6/c13-10-9-11(18-12(14)17-10)15-6-8(16-9)7-4-2-1-3-5-7/h1-5,8,16H,6H2,(H5,13,14,15,17,18)/t8-/m0/s1
• InChIKey: VEKRIXRQADJFAG-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: (6R)-6-phenyl-5,6,7,8-tetrahydropteridine-2,4-diamine
• IUPAC传统名: (6R)-6-phenyl-5,6,7,8-tetrahydropteridine-2,4-diamine
• 别名: 2,4-Diamino-6-Phenyl-5,6,7,8,-Tetrahydropteridine

登记号

• PubChem SID: 46504888; 160966071
• PubChem CID: 445109

理论计算性质

JChem

• Acid pKa: 19.302654
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.55730534
• LogD (pH = 7.4): 0.6793022
• Log P: 0.81785613
• 摩尔折射率: 75.3975 cm^3
• 极化性: 25.63992 Å^3
• 极化表面积: 101.88 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.56
• LOG S: -2.89
• 溶解度: 3.11e-01 g/l

详细说明

DrugBank - DB02911

Drug information: experimental