1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase编号: 462255
• 分子式: C17H17N7O
• 平均质量: 335.36318
• 单一同位素质量: 335.1494582
• SMILES: c1(n2c(nn1)cccc2)C1CN(c2c3c(onc3C)ncn2)CCC1
• Canonical SMILES: Cc1noc2c1c(ncn2)N1CCCC(C1)c1nnc2n1cccc2
• InChI: InChI=1S/C17H17N7O/c1-11-14-16(18-10-19-17(14)25-22-11)23-7-4-5-12(9-23)15-21-20-13-6-2-3-8-24(13)15/h2-3,6,8,10,12H,4-5,7,9H2,1H3
• InChIKey: DXWJMXUUWHPQRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC传统名: 1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• 别名: 3-methyl-4-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpiperidin-1-yl)isoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0045862
• LogD (pH = 7.4): 1.0089626
• Log P: 1.0090187
• 摩尔折射率: 95.9557 cm^3
• 极化性: 34.38515 Å^3
• 极化表面积: 85.24 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: 6
• 质子供体: 0
• Log P: 1.11
• LOG S: -5.61
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 2