N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 641285
• 分子式: C18H20N8O
• 平均质量: 364.4044
• 单一同位素质量: 364.1760073
• SMILES: c1(ncnn1C)C(Nc1c2c(CN(C(=O)c3cnccc3)CC2)ncn1)C
• Canonical SMILES: O=C(c1cccnc1)N1CCc2c(C1)ncnc2NC(c1ncnn1C)C
• InChI: InChI=1S/C18H20N8O/c1-12(17-22-11-23-25(17)2)24-16-14-5-7-26(9-15(14)20-10-21-16)18(27)13-4-3-6-19-8-13/h3-4,6,8,10-12H,5,7,9H2,1-2H3,(H,20,21,24)
• InChIKey: GXTDOKROLGCAOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.714971
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.12627342
• LogD (pH = 7.4): 0.15055305
• Log P: 0.15086885
• 摩尔折射率: 113.8555 cm^3
• 极化性: 37.002293 Å^3
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.3
• LOG S: -2.06
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 4