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

• ChemBase编号: 524757
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: n1c(nc2c(c1NCCNc1ccccc1)CCN(C2)C(=O)C)c1ncccc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCNc1ccccc1)c1ccccn1
• InChI: InChI=1S/C22H24N6O/c1-16(29)28-14-10-18-20(15-28)26-22(19-9-5-6-11-24-19)27-21(18)25-13-12-23-17-7-3-2-4-8-17/h2-9,11,23H,10,12-15H2,1H3,(H,25,26,27)
• InChIKey: NDXQYMCLNUCVLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(phenylamino)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-(phenylamino)ethyl]amino}-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: N-(7-acetyl-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-N'-phenylethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 18.915907
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4652212
• LogD (pH = 7.4): 2.5210345
• Log P: 2.521792
• 摩尔折射率: 125.9959 cm^3
• 极化性: 43.164642 Å^3
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -3.05
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 6