4-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-6-methylpyrimidin-2-amine

• ChemBase编号: 740029
• 分子式: C18H16ClN5O2
• 平均质量: 369.80494
• 单一同位素质量: 369.09925246
• SMILES: c12c(noc2CCN(C(=O)c2nc(nc(c2)C)N)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)C(=O)c1cc(C)nc(n1)N
• InChI: InChI=1S/C18H16ClN5O2/c1-10-8-14(22-18(20)21-10)17(25)24-7-6-15-13(9-24)16(23-26-15)11-2-4-12(19)5-3-11/h2-5,8H,6-7,9H2,1H3,(H2,20,21,22)
• InChIKey: BOOZPFKIDMDRBQ-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]pyridine-5-carbonyl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-6-methylpyrimidin-2-amine
• 别名: 4-{[3-(4-chlorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.176659
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1711466
• LogD (pH = 7.4): 2.172123
• Log P: 2.1721356
• 摩尔折射率: 99.3811 cm^3
• 极化性: 37.495373 Å^3
• 极化表面积: 98.14 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: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.19
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 2