N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 513881
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: c12nc(oc1ncnc2NCC1(CC1)Cn1cncc1)C
• Canonical SMILES: Cc1oc2c(n1)c(ncn2)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C14H16N6O/c1-10-19-11-12(17-8-18-13(11)21-10)16-6-14(2-3-14)7-20-5-4-15-9-20/h4-5,8-9H,2-3,6-7H2,1H3,(H,16,17,18)
• InChIKey: HHMNOYFUWKFBHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.199823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10365754
• LogD (pH = 7.4): 0.36085925
• Log P: 0.42895338
• 摩尔折射率: 78.051 cm^3
• 极化性: 29.120802 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.23
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5