1-(4-{[(2-methylpyridin-4-yl)methyl]amino}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase编号: 649620
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C)CC2)NCc1cc(ncc1)C
• Canonical SMILES: Cc1nccc(c1)CNc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C21H22N6O/c1-14-11-16(6-9-22-14)12-24-20-17-7-10-27(15(2)28)13-19(17)25-21(26-20)18-5-3-4-8-23-18/h3-6,8-9,11H,7,10,12-13H2,1-2H3,(H,24,25,26)
• InChIKey: LOTWEVIZMQTWBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.987547
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.456656
• LogD (pH = 7.4): 1.8544798
• Log P: 1.8632534
• 摩尔折射率: 118.7603 cm^3
• 极化性: 41.041836 Å^3
• 极化表面积: 83.9 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: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -0.97
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 4