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

• ChemBase编号: 741467
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1cnccc1)NC(c1cnccc1)C
• Canonical SMILES: CC(c1cccnc1)Nc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1
• InChI: InChI=1S/C21H22N6O/c1-14(16-5-3-8-22-11-16)24-21-18-7-10-27(15(2)28)13-19(18)25-20(26-21)17-6-4-9-23-12-17/h3-6,8-9,11-12,14H,7,10,13H2,1-2H3,(H,24,25,26)
• InChIKey: PUSYMCTYBZPPQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.467121
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5941517
• LogD (pH = 7.4): 1.6846541
• Log P: 1.6859069
• 摩尔折射率: 118.9596 cm^3
• 极化性: 41.111656 Å^3
• 极化表面积: 83.9 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: 1
• Log P: 0.4
• LOG S: -0.97
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 4