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

• ChemBase编号: 687154
• 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)c1ncccc1)NC(c1ccccc1)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NC(c1ccccc1)C)c1ccccn1
• InChI: InChI=1S/C22H23N5O/c1-15(17-8-4-3-5-9-17)24-21-18-11-13-27(16(2)28)14-20(18)25-22(26-21)19-10-6-7-12-23-19/h3-10,12,15H,11,13-14H2,1-2H3,(H,24,25,26)
• InChIKey: VVUXVBQILCNURH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.371601
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3053896
• LogD (pH = 7.4): 3.3067696
• Log P: 3.3067873
• 摩尔折射率: 120.7445 cm^3
• 极化性: 42.024857 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: 1.89
• LOG S: -3.54
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4