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

• ChemBase编号: 717807
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n1c(nc2c(c1NCCc1nc[nH]c1)CCN(C2)C(=O)C)c1ncccc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCc1c[nH]cn1)c1ccccn1
• InChI: InChI=1S/C19H21N7O/c1-13(27)26-9-6-15-17(11-26)24-19(16-4-2-3-7-21-16)25-18(15)22-8-5-14-10-20-12-23-14/h2-4,7,10,12H,5-6,8-9,11H2,1H3,(H,20,23)(H,22,24,25)
• InChIKey: UNLHXWGIBBINMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.448654
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.10853448
• LogD (pH = 7.4): 0.98568285
• Log P: 1.060394
• 摩尔折射率: 113.4577 cm^3
• 极化性: 38.763844 Å^3
• 极化表面积: 99.69 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: -0.28
• LOG S: -2.92
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 5