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

• ChemBase编号: 671374
• 分子式: C18H23N9
• 平均质量: 365.43552
• 单一同位素质量: 365.20764178
• SMILES: n12c(ncn2)nc(cc1N1CCN(c2c3c(nc(n2)C)CNCC3)CC1)C
• Canonical SMILES: Cc1nc(N2CCN(CC2)c2cc(C)nc3n2ncn3)c2c(n1)CNCC2
• InChI: InChI=1S/C18H23N9/c1-12-9-16(27-18(22-12)20-11-21-27)25-5-7-26(8-6-25)17-14-3-4-19-10-15(14)23-13(2)24-17/h9,11,19H,3-8,10H2,1-2H3
• InChIKey: IBOMQLYHXKYABH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.90311694
• LogD (pH = 7.4): 0.8331584
• Log P: 1.4314188
• 摩尔折射率: 116.0645 cm^3
• 极化性: 38.026115 Å^3
• 极化表面积: 87.37 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: 1
• Log P: -0.87
• LOG S: -1.42
• 极化表面积: 87.37 Å^2
• 可自由旋转的化学键: 2