N,3-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 467053
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c12c(N(CC3CN(c4ccccc4)CC3)C)ncnc1onc2C
• Canonical SMILES: CN(c1ncnc2c1c(C)no2)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C18H21N5O/c1-13-16-17(19-12-20-18(16)24-21-13)22(2)10-14-8-9-23(11-14)15-6-4-3-5-7-15/h3-7,12,14H,8-11H2,1-2H3
• InChIKey: BXJAEHCGVKJWRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N,3-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N,3-dimethyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4545689
• LogD (pH = 7.4): 2.6076803
• Log P: 2.6100075
• 摩尔折射率: 95.846 cm^3
• 极化性: 35.34227 Å^3
• 极化表面积: 58.29 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: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.42
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4