1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-methyl-1,2,3,6-tetrahydropyridine

• ChemBase编号: 723417
• 分子式: C13H16N4O
• 平均质量: 244.29234
• 单一同位素质量: 244.13241115
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CC=C(CC1)C
• Canonical SMILES: CC1=CCN(CC1)c1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C13H16N4O/c1-8-4-6-17(7-5-8)12-11-9(2)16-18-13(11)15-10(3)14-12/h4H,5-7H2,1-3H3
• InChIKey: DYPJSHDBGHKSHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-methyl-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-methyl-3,6-dihydro-2H-pyridine
• 别名: 3,6-dimethyl-4-(4-methyl-3,6-dihydropyridin-1(2H)-yl)isoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3740299
• LogD (pH = 7.4): 2.3741348
• Log P: 2.3741362
• 摩尔折射率: 71.7892 cm^3
• 极化性: 26.132132 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -4.09
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 1