1-(4-{[2-(1H-imidazol-1-yl)ethyl]amino}-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase编号: 568472
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n1c(nc2c(c1NCCn1cncc1)CCN(C2)C(=O)C)c1ccncc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCn1cncc1)c1ccncc1
• InChI: InChI=1S/C19H21N7O/c1-14(27)26-9-4-16-17(12-26)23-18(15-2-5-20-6-3-15)24-19(16)22-8-11-25-10-7-21-13-25/h2-3,5-7,10,13H,4,8-9,11-12H2,1H3,(H,22,23,24)
• InChIKey: VCYXBNWPVGTNOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(1H-imidazol-1-yl)ethyl]amino}-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(imidazol-1-yl)ethyl]amino}-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-N-[2-(1H-imidazol-1-yl)ethyl]-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.946468
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.05167778
• LogD (pH = 7.4): 0.5528376
• Log P: 0.6278636
• 摩尔折射率: 114.0256 cm^3
• 极化性: 38.75171 Å^3
• 极化表面积: 88.83 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: 1
• Log P: -0.6
• LOG S: -2.65
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5