1-[4-(hexylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 618166
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1c(nc2c(c1NCCCCCC)CCN(C2)C(=O)C)c1cnccc1
• Canonical SMILES: CCCCCCNc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1
• InChI: InChI=1S/C20H27N5O/c1-3-4-5-6-11-22-20-17-9-12-25(15(2)26)14-18(17)23-19(24-20)16-8-7-10-21-13-16/h7-8,10,13H,3-6,9,11-12,14H2,1-2H3,(H,22,23,24)
• InChIKey: KLXDZJKAJIZKGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(hexylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[4-(hexylamino)-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N-hexyl-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.584923
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8629313
• LogD (pH = 7.4): 2.8867378
• Log P: 2.8870492
• 摩尔折射率: 115.1607 cm^3
• 极化性: 39.787334 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.06
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7