N6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-9H-purine-2,6-diamine

• ChemBase编号: 718240
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: n1c2c(c(nc1N)NCC1Cc3c(OC1)c(OC)ccc3)nc[nH]2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNc1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C16H18N6O2/c1-23-11-4-2-3-10-5-9(7-24-13(10)11)6-18-14-12-15(20-8-19-12)22-16(17)21-14/h2-4,8-9H,5-7H2,1H3,(H4,17,18,19,20,21,22)
• InChIKey: FWITVGYOUVTFCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-9H-purine-2,6-diamine
• IUPAC传统名: N6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-9H-purine-2,6-diamine
• 别名: N~6~-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-9H-purine-2,6-diamine

理论计算性质

JChem

• Acid pKa: 9.736665
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.2509655
• LogD (pH = 7.4): 1.2495351
• Log P: 1.2513399
• 摩尔折射率: 91.6743 cm^3
• 极化性: 33.84238 Å^3
• 极化表面积: 110.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.41
• LOG S: -3.64
• 极化表面积: 110.97 Å^2
• 可自由旋转的化学键: 4