6-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}-N-(propan-2-yl)pyrimidin-4-amine

• ChemBase编号: 732063
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c12c(noc1CCN(C2)c1cc(ncn1)NC(C)C)c1ccccc1
• Canonical SMILES: CC(Nc1ncnc(c1)N1CCc2c(C1)c(no2)c1ccccc1)C
• InChI: InChI=1S/C19H21N5O/c1-13(2)22-17-10-18(21-12-20-17)24-9-8-16-15(11-24)19(23-25-16)14-6-4-3-5-7-14/h3-7,10,12-13H,8-9,11H2,1-2H3,(H,20,21,22)
• InChIKey: VNVWKPNMPJSRKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0623248
• LogD (pH = 7.4): 3.3047931
• Log P: 3.446138
• 摩尔折射率: 101.2554 cm^3
• 极化性: 37.57775 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.81
• LOG S: -4.9
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 4