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

• ChemBase编号: 639956
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c12nc(oc1ncnc2NCC1(CC1)COc1ccccc1)C
• Canonical SMILES: Cc1oc2c(n1)c(ncn2)NCC1(CC1)COc1ccccc1
• InChI: InChI=1S/C17H18N4O2/c1-12-21-14-15(19-11-20-16(14)23-12)18-9-17(7-8-17)10-22-13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3,(H,18,19,20)
• InChIKey: NZVYAFAYKBLQKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.163551
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1658058
• LogD (pH = 7.4): 2.1660726
• Log P: 2.1660762
• 摩尔折射率: 86.6627 cm^3
• 极化性: 33.04047 Å^3
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.2
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 6