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

• ChemBase编号: 459660
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1cnccc1)NC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)Nc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1
• InChI: InChI=1S/C22H23N5O/c1-15(17-7-4-3-5-8-17)24-22-19-10-12-27(16(2)28)14-20(19)25-21(26-22)18-9-6-11-23-13-18/h3-9,11,13,15H,10,12,14H2,1-2H3,(H,24,25,26)
• InChIKey: KDVJSDKRLAGUOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.557816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8975587
• LogD (pH = 7.4): 2.919389
• Log P: 2.9196742
• 摩尔折射率: 121.1165 cm^3
• 极化性: 42.018154 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.54
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4