1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase编号: 628621
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: c1(n2c(nn1)cccc2)C1CN(c2c3c(ncn2)CNCC3)CCC1
• Canonical SMILES: C1CC(CN(C1)c1ncnc2c1CCNC2)c1nnc2n1cccc2
• InChI: InChI=1S/C18H21N7/c1-2-9-25-16(5-1)22-23-17(25)13-4-3-8-24(11-13)18-14-6-7-19-10-15(14)20-12-21-18/h1-2,5,9,12-13,19H,3-4,6-8,10-11H2
• InChIKey: INCCCSVVFFAYLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC传统名: 1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• 别名: 4-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpiperidin-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4765544
• LogD (pH = 7.4): 0.2395946
• Log P: 0.80647236
• 摩尔折射率: 99.6773 cm^3
• 极化性: 35.99012 Å^3
• 极化表面积: 71.24 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: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.01
• 极化表面积: 71.24 Å^2
• 可自由旋转的化学键: 2