2-{[7-acetyl-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl](methyl)amino}-N-methylacetamide

• ChemBase编号: 575160
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C)CC2)N(CC(=O)NC)C
• Canonical SMILES: CNC(=O)CN(c1nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)C
• InChI: InChI=1S/C18H22N6O2/c1-12(25)24-9-6-14-15(10-24)21-17(13-4-7-20-8-5-13)22-18(14)23(3)11-16(26)19-2/h4-5,7-8H,6,9-11H2,1-3H3,(H,19,26)
• InChIKey: GJGNIJSERDHSHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0336685
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3745609
• LogD (pH = 7.4): 0.3966947
• Log P: 0.39698362
• 摩尔折射率: 109.1234 cm^3
• 极化性: 37.324318 Å^3
• 极化表面积: 91.32 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: -1.01
• LOG S: -2.23
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 4