1-(4-{[(5-methylpyrazin-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: 636454
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C)CC2)NCc1ncc(nc1)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCc1cnc(cn1)C)c1ccccn1
• InChI: InChI=1S/C20H21N7O/c1-13-9-23-15(10-22-13)11-24-19-16-6-8-27(14(2)28)12-18(16)25-20(26-19)17-5-3-4-7-21-17/h3-5,7,9-10H,6,8,11-12H2,1-2H3,(H,24,25,26)
• InChIKey: FJPOCNQOHZKJTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(5-methylpyrazin-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-{[(5-methylpyrazin-2-yl)methyl]amino}-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-N-[(5-methylpyrazin-2-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: 16.837484
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7871595
• LogD (pH = 7.4): 0.7885786
• Log P: 0.78859675
• 摩尔折射率: 116.0812 cm^3
• 极化性: 40.15245 Å^3
• 极化表面积: 96.79 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: -0.49
• LOG S: -2.83
• 极化表面积: 96.79 Å^2
• 可自由旋转的化学键: 4