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

• ChemBase编号: 850342
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: c1(nc(nc2c1CCNC2)c1cnccc1)NC(c1ncnn1CC)C
• Canonical SMILES: CCn1ncnc1C(Nc1nc(nc2c1CCNC2)c1cccnc1)C
• InChI: InChI=1S/C18H22N8/c1-3-26-18(21-11-22-26)12(2)23-17-14-6-8-20-10-15(14)24-16(25-17)13-5-4-7-19-9-13/h4-5,7,9,11-12,20H,3,6,8,10H2,1-2H3,(H,23,24,25)
• InChIKey: ZKPPWTRPOUCVSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.338276
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.109229
• LogD (pH = 7.4): 0.6542368
• Log P: 1.4455186
• 摩尔折射率: 123.7788 cm^3
• 极化性: 38.099545 Å^3
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.44
• LOG S: -1.68
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 5