N6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-9H-purine-2,6-diamine

• ChemBase编号: 525810
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: n1c2c(c(nc1N)NCC1Cc3c(OC1)cccc3)nc[nH]2
• Canonical SMILES: Nc1nc(NCC2COc3c(C2)cccc3)c2c(n1)[nH]cn2
• InChI: InChI=1S/C15H16N6O/c16-15-20-13(12-14(21-15)19-8-18-12)17-6-9-5-10-3-1-2-4-11(10)22-7-9/h1-4,8-9H,5-7H2,(H4,16,17,18,19,20,21)
• InChIKey: IARCSKMAYVALSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-9H-purine-2,6-diamine
• IUPAC传统名: N6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-9H-purine-2,6-diamine
• 别名: N~6~-(3,4-dihydro-2H-chromen-3-ylmethyl)-9H-purine-2,6-diamine

理论计算性质

JChem

• Acid pKa: 9.736665
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.4086367
• LogD (pH = 7.4): 1.4072063
• Log P: 1.4090111
• 摩尔折射率: 85.2111 cm^3
• 极化性: 31.309025 Å^3
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.59
• LOG S: -3.57
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 3