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

• ChemBase编号: 404234
• 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)NCc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CNc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C21H22N6O/c1-14-6-5-7-16(24-14)12-23-20-17-9-11-27(15(2)28)13-19(17)25-21(26-20)18-8-3-4-10-22-18/h3-8,10H,9,11-13H2,1-2H3,(H,23,25,26)
• InChIKey: KKXUIVMZIYBIBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.924253
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0046213
• LogD (pH = 7.4): 2.0221364
• Log P: 2.022364
• 摩尔折射率: 118.2381 cm^3
• 极化性: 41.042896 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: 0.51
• LOG S: -1.07
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 4