2-(1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl)-4-methyl-1H-1,3-benzodiazole

• ChemBase编号: 506873
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CCC(c2nc3c([nH]2)cccc3C)CC1
• Canonical SMILES: Cc1nc2onc(c2c(n1)N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C20H22N6O/c1-11-5-4-6-15-17(11)24-18(23-15)14-7-9-26(10-8-14)19-16-12(2)25-27-20(16)22-13(3)21-19/h4-6,14H,7-10H2,1-3H3,(H,23,24)
• InChIKey: LXIGNKMHMHSGAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl)-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl)-4-methyl-1H-1,3-benzodiazole
• 别名: 3,6-dimethyl-4-[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]isoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 12.866333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9614332
• LogD (pH = 7.4): 3.7161875
• Log P: 3.7489746
• 摩尔折射率: 104.5912 cm^3
• 极化性: 40.122158 Å^3
• 极化表面积: 83.73 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: 1.71
• LOG S: -4.41
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 2