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

• ChemBase编号: 637624
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n1c(nc2c(c1NCCc1ccccc1)CCN(C2)C(=O)C)c1ncccc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCc1ccccc1)c1ccccn1
• InChI: InChI=1S/C22H23N5O/c1-16(28)27-14-11-18-20(15-27)25-22(19-9-5-6-12-23-19)26-21(18)24-13-10-17-7-3-2-4-8-17/h2-9,12H,10-11,13-15H2,1H3,(H,24,25,26)
• InChIKey: DYSYMXHCWXPQKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.56
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1690032
• LogD (pH = 7.4): 3.1705723
• Log P: 3.1705923
• 摩尔折射率: 121.0807 cm^3
• 极化性: 41.95015 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.72
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5