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

• ChemBase编号: 784372
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: c12c(nc(nc1NCCNC(=O)c1ccc(cc1)F)C)CN(C(=O)C)CC2
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCNc1nc(C)nc2c1CCN(C2)C(=O)C
• InChI: InChI=1S/C19H22FN5O2/c1-12-23-17-11-25(13(2)26)10-7-16(17)18(24-12)21-8-9-22-19(27)14-3-5-15(20)6-4-14/h3-6H,7-11H2,1-2H3,(H,22,27)(H,21,23,24)
• InChIKey: GVZPCCAUWWDWAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.59
• LOG S: -3.27
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 101.7358 cm^3
• 极化性: 36.959644 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.74961
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.91571265
• LogD (pH = 7.4): 1.1252698
• Log P: 1.1287239