N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 621097
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c12c(nc(nc2NCc2nc3c(cn2)CCC3)C)oc(n1)C
• Canonical SMILES: Cc1nc(NCc2ncc3c(n2)CCC3)c2c(n1)oc(n2)C
• InChI: InChI=1S/C15H16N6O/c1-8-18-14(13-15(19-8)22-9(2)20-13)17-7-12-16-6-10-4-3-5-11(10)21-12/h6H,3-5,7H2,1-2H3,(H,17,18,19)
• InChIKey: BHXSLVOCUMNOOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 13.98193
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9319206
• LogD (pH = 7.4): 1.9319288
• Log P: 1.931929
• 摩尔折射率: 82.1574 cm^3
• 极化性: 30.35953 Å^3
• 极化表面积: 89.62 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: 6
• 质子供体: 1
• Log P: 0.75
• LOG S: -3.26
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 3