N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 738496
• 分子式: C18H20ClN5O
• 平均质量: 357.8373
• 单一同位素质量: 357.13563797
• SMILES: c12c(onc2C)ncnc1NCC(N1CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(N1CCCC1)CNc1ncnc2c1c(C)no2
• InChI: InChI=1S/C18H20ClN5O/c1-12-16-17(21-11-22-18(16)25-23-12)20-10-15(24-8-2-3-9-24)13-4-6-14(19)7-5-13/h4-7,11,15H,2-3,8-10H2,1H3,(H,20,21,22)
• InChIKey: ZKMSCIMHWWXEAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N-[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-methylisoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.558193
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27865902
• LogD (pH = 7.4): 2.0493486
• Log P: 2.8119535
• 摩尔折射率: 100.1911 cm^3
• 极化性: 37.59576 Å^3
• 极化表面积: 67.08 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: 2.96
• LOG S: -3.96
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5