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

• ChemBase编号: 855579
• 分子式: C21H20FN5O
• 平均质量: 377.4148032
• 单一同位素质量: 377.16518851
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C)CC2)NCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CNc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C21H20FN5O/c1-14(28)27-10-8-17-19(13-27)25-21(18-7-2-3-9-23-18)26-20(17)24-12-15-5-4-6-16(22)11-15/h2-7,9,11H,8,10,12-13H2,1H3,(H,24,25,26)
• InChIKey: CVLGECRJGAJONJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.988588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0417953
• LogD (pH = 7.4): 3.0432448
• Log P: 3.0432634
• 摩尔折射率: 116.5421 cm^3
• 极化性: 39.83262 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: 1.59
• LOG S: -3.31
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4