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

• ChemBase编号: 681268
• 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)c1cnccc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCc1c[nH]cn1)c1cccnc1
• InChI: InChI=1S/C19H21N7O/c1-13(27)26-8-5-16-17(11-26)24-18(14-3-2-6-20-9-14)25-19(16)22-7-4-15-10-21-12-23-15/h2-3,6,9-10,12H,4-5,7-8,11H2,1H3,(H,21,23)(H,22,24,25)
• InChIKey: GVOJTYQGJSZPBL-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-3-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-3-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-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.448656
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.30098516
• LogD (pH = 7.4): 0.5982797
• Log P: 0.67328095
• 摩尔折射率: 113.8297 cm^3
• 极化性: 38.757305 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: -0.27
• LOG S: -2.93
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 5