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

• ChemBase编号: 378342
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c12nc(oc1ncnc2NCC1(CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)CC1(CC1)CNc1ncnc2c1nc(o2)C
• InChI: InChI=1S/C16H24N6O/c1-12-20-13-14(18-11-19-15(13)23-12)17-9-16(3-4-16)10-22-7-5-21(2)6-8-22/h11H,3-10H2,1-2H3,(H,17,18,19)
• InChIKey: HYDDFMGYYLQFSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.21498
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.43899
• LogD (pH = 7.4): -0.6776997
• Log P: 0.38779056
• 摩尔折射率: 90.1797 cm^3
• 极化性: 34.30123 Å^3
• 极化表面积: 70.32 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: 6
• 质子供体: 1
• Log P: 0.56
• LOG S: -0.98
• 极化表面积: 70.32 Å^2
• 可自由旋转的化学键: 5