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

• ChemBase编号: 551662
• 分子式: C19H19ClN4O
• 平均质量: 354.83336
• 单一同位素质量: 354.12473893
• SMILES: c12c(noc2CCN(c2cc(ncn2)C(C)C)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)c1ncnc(c1)C(C)C
• InChI: InChI=1S/C19H19ClN4O/c1-12(2)16-9-18(22-11-21-16)24-8-7-17-15(10-24)19(23-25-17)13-3-5-14(20)6-4-13/h3-6,9,11-12H,7-8,10H2,1-2H3
• InChIKey: QUEXVTIDVJQHTQ-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]-6-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-isopropylpyrimidine
• 别名: 3-(4-chlorophenyl)-5-(6-isopropylpyrimidin-4-yl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2452917
• LogD (pH = 7.4): 4.577946
• Log P: 4.584456
• 摩尔折射率: 100.1784 cm^3
• 极化性: 38.22423 Å^3
• 极化表面积: 55.05 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: 3.36
• LOG S: -4.66
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3