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

• ChemBase编号: 583003
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: n1c(c2c(nc1c1ccncc1)CNCC2)NCC(=O)N
• Canonical SMILES: NC(=O)CNc1nc(nc2c1CCNC2)c1ccncc1
• InChI: InChI=1S/C14H16N6O/c15-12(21)8-18-14-10-3-6-17-7-11(10)19-13(20-14)9-1-4-16-5-2-9/h1-2,4-5,17H,3,6-8H2,(H2,15,21)(H,18,19,20)
• InChIKey: RAWAXUMEDDSYBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.423017
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.7602134
• LogD (pH = 7.4): -1.002201
• Log P: -0.20542741
• 摩尔折射率: 90.426 cm^3
• 极化性: 30.189451 Å^3
• 极化表面积: 105.82 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: 3
• Log P: -1.41
• LOG S: -1.38
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 4