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

• ChemBase编号: 474467
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(nc2c(c1NCCNC(=O)C)CCN(C2)C(=O)C)c1ncccc1
• Canonical SMILES: CC(=O)NCCNc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C18H22N6O2/c1-12(25)19-8-9-21-17-14-6-10-24(13(2)26)11-16(14)22-18(23-17)15-5-3-4-7-20-15/h3-5,7H,6,8-11H2,1-2H3,(H,19,25)(H,21,22,23)
• InChIKey: MLFNQCULNKUOJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.196301
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.24724899
• LogD (pH = 7.4): 0.24878953
• Log P: 0.24880922
• 摩尔折射率: 109.1067 cm^3
• 极化性: 37.33305 Å^3
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.86
• LOG S: -2.36
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 5