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

• ChemBase编号: 697730
• 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(n2C)cccc3)CC1
• Canonical SMILES: Cc1nc2onc(c2c(n1)N1CCC(CC1)c1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C20H22N6O/c1-12-17-19(21-13(2)22-20(17)27-24-12)26-10-8-14(9-11-26)18-23-15-6-4-5-7-16(15)25(18)3/h4-7,14H,8-11H2,1-3H3
• InChIKey: VURBAGRDKXKEMM-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)-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl)-1-methyl-1,3-benzodiazole
• 别名: 3,6-dimethyl-4-[4-(1-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]isoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9890919
• LogD (pH = 7.4): 3.4723651
• Log P: 3.4847546
• 摩尔折射率: 104.4467 cm^3
• 极化性: 40.119164 Å^3
• 极化表面积: 72.87 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: 0
• Log P: 1.69
• LOG S: -4.4
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 2