6-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)pyrimidin-4-amine

• ChemBase编号: 716800
• 分子式: C13H15N5O
• 平均质量: 257.2911
• 单一同位素质量: 257.12766013
• SMILES: c12c(c(nc(n1)C)C)CC(O2)Cc1cc(ncn1)N
• Canonical SMILES: Cc1nc2OC(Cc2c(n1)C)Cc1ncnc(c1)N
• InChI: InChI=1S/C13H15N5O/c1-7-11-5-10(19-13(11)18-8(2)17-7)3-9-4-12(14)16-6-15-9/h4,6,10H,3,5H2,1-2H3,(H2,14,15,16)
• InChIKey: BCTNDDZUIPUXOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)pyrimidin-4-amine
• IUPAC传统名: 6-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)pyrimidin-4-amine
• 别名: 6-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.79840356
• LogD (pH = 7.4): 1.1786299
• Log P: 1.186006
• 摩尔折射率: 72.1627 cm^3
• 极化性: 26.352339 Å^3
• 极化表面积: 86.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -1.7
• 极化表面积: 86.81 Å^2
• 可自由旋转的化学键: 2