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

• ChemBase编号: 700806
• 分子式: C16H14ClN5O
• 平均质量: 327.76826
• 单一同位素质量: 327.08868777
• SMILES: c12c(noc1CCN(c1nc(ncc1)N)C2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)c1ccnc(n1)N
• InChI: InChI=1S/C16H14ClN5O/c17-11-3-1-10(2-4-11)15-12-9-22(8-6-13(12)23-21-15)14-5-7-19-16(18)20-14/h1-5,7H,6,8-9H2,(H2,18,19,20)
• InChIKey: NWPNKWPGOXGSOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.82382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.756129
• LogD (pH = 7.4): 2.8288434
• Log P: 3.059424
• 摩尔折射率: 91.0319 cm^3
• 极化性: 33.928455 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.41
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 2