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

• ChemBase编号: 444064
• 分子式: C13H15N5O
• 平均质量: 257.2911
• 单一同位素质量: 257.12766013
• SMILES: o1c(nnc1NCc1nc2c(cn1)CCC2)C1CC1
• Canonical SMILES: C1Cc2c(C1)nc(nc2)CNc1nnc(o1)C1CC1
• InChI: InChI=1S/C13H15N5O/c1-2-9-6-14-11(16-10(9)3-1)7-15-13-18-17-12(19-13)8-4-5-8/h6,8H,1-5,7H2,(H,15,18)
• InChIKey: QQDVKHFYTINVJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.823448
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2039086
• LogD (pH = 7.4): 1.1885968
• Log P: 1.2041086
• 摩尔折射率: 71.7356 cm^3
• 极化性: 25.630733 Å^3
• 极化表面积: 76.73 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: 1
• Log P: 0.56
• LOG S: -2.23
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4