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

• ChemBase编号: 624088
• 分子式: C17H21N9
• 平均质量: 351.40894
• 单一同位素质量: 351.19199172
• SMILES: n12c(ncn2)nc(cc1N1CCN(c2c3c(ncn2)CNCC3)CC1)C
• Canonical SMILES: Cc1cc(N2CCN(CC2)c2ncnc3c2CCNC3)n2c(n1)ncn2
• InChI: InChI=1S/C17H21N9/c1-12-8-15(26-17(23-12)21-11-22-26)24-4-6-25(7-5-24)16-13-2-3-18-9-14(13)19-10-20-16/h8,10-11,18H,2-7,9H2,1H3
• InChIKey: BHKXACRJRGAEAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-4-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-4-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazine
• 别名: 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): -1.6516672
• LogD (pH = 7.4): 0.06368153
• Log P: 0.63015383
• 摩尔折射率: 111.4401 cm^3
• 极化性: 36.265705 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: -1.15
• LOG S: -1.08
• 极化表面积: 87.37 Å^2
• 可自由旋转的化学键: 2