N-[1-(3-chlorophenyl)cyclopropyl]-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 371909
• 分子式: C16H15ClN4O
• 平均质量: 314.7695
• 单一同位素质量: 314.0934388
• SMILES: c12c(c(nc(n1)C)NC1(CC1)c1cc(Cl)ccc1)c(no2)C
• Canonical SMILES: Clc1cccc(c1)C1(CC1)Nc1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C16H15ClN4O/c1-9-13-14(18-10(2)19-15(13)22-21-9)20-16(6-7-16)11-4-3-5-12(17)8-11/h3-5,8H,6-7H2,1-2H3,(H,18,19,20)
• InChIKey: YDEBLAXGWZOCDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-chlorophenyl)cyclopropyl]-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(3-chlorophenyl)cyclopropyl]-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N-[1-(3-chlorophenyl)cyclopropyl]-3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.144557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.381673
• LogD (pH = 7.4): 3.3818111
• Log P: 3.3818128
• 摩尔折射率: 86.686 cm^3
• 极化性: 32.3151 Å^3
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -5.09
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 3