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

• ChemBase编号: 794415
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: n1c(c2c(nc1c1ccccc1)CNCC2)NCC(=O)N
• Canonical SMILES: NC(=O)CNc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C15H17N5O/c16-13(21)9-18-15-11-6-7-17-8-12(11)19-14(20-15)10-4-2-1-3-5-10/h1-5,17H,6-9H2,(H2,16,21)(H,18,19,20)
• InChIKey: VVMUNCABTJOSBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.613662
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5263537
• LogD (pH = 7.4): 0.22910886
• Log P: 1.0283397
• 摩尔折射率: 92.5829 cm^3
• 极化性: 31.078857 Å^3
• 极化表面积: 92.93 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: 4
• 质子供体: 3
• Log P: -0.15
• LOG S: -2.45
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 4