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

• ChemBase编号: 495976
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCCNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCCNc1ncnc2c1CCN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C17H20N6O2/c1-12(24)19-6-7-20-16-14-4-8-23(10-15(14)21-11-22-16)17(25)13-3-2-5-18-9-13/h2-3,5,9,11H,4,6-8,10H2,1H3,(H,19,24)(H,20,21,22)
• InChIKey: LYJOLHTYOJEUHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.977297
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9632161
• LogD (pH = 7.4): -0.93537617
• Log P: -0.9350126
• 摩尔折射率: 94.7381 cm^3
• 极化性: 34.614323 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: -1.79
• LOG S: -1.46
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 5