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

• ChemBase编号: 693040
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1cnccc1)NC(c1ncc[nH]1)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NC(c1ncc[nH]1)C)c1cccnc1
• InChI: InChI=1S/C19H21N7O/c1-12(17-21-7-8-22-17)23-19-15-5-9-26(13(2)27)11-16(15)24-18(25-19)14-4-3-6-20-10-14/h3-4,6-8,10,12H,5,9,11H2,1-2H3,(H,21,22)(H,23,24,25)
• InChIKey: KCTSFKXJBPKJSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[1-(1H-imidazol-2-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-{[1-(1H-imidazol-2-yl)ethyl]amino}-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-N-[1-(1H-imidazol-2-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: 12.540698
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4003961
• LogD (pH = 7.4): 1.021962
• Log P: 1.0441349
• 摩尔折射率: 113.4734 cm^3
• 极化性: 38.830975 Å^3
• 极化表面积: 99.69 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: 2
• Log P: -0.52
• LOG S: -2.72
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 4