6-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N,N-dimethylpyrimidin-4-amine

• ChemBase编号: 353714
• 分子式: C18H18ClN5O
• 平均质量: 355.82142
• 单一同位素质量: 355.1199879
• SMILES: c12c(noc2CCN(c2cc(ncn2)N(C)C)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)c1ncnc(c1)N(C)C
• InChI: InChI=1S/C18H18ClN5O/c1-23(2)16-9-17(21-11-20-16)24-8-7-15-14(10-24)18(22-25-15)12-3-5-13(19)6-4-12/h3-6,9,11H,7-8,10H2,1-2H3
• InChIKey: SPHALCRFTIUWBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N,N-dimethylpyrimidin-4-amine
• IUPAC传统名: 6-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N,N-dimethylpyrimidin-4-amine
• 别名: 6-[3-(4-chlorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-N,N-dimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5780756
• LogD (pH = 7.4): 3.7884195
• Log P: 3.9120653
• 摩尔折射率: 101.1276 cm^3
• 极化性: 37.600952 Å^3
• 极化表面积: 58.29 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: 0
• Log P: 3.03
• LOG S: -4.38
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3