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

• ChemBase编号: 409297
• 分子式: C22H22FN5O
• 平均质量: 391.4413832
• 单一同位素质量: 391.18083857
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C)CC2)NCc1cc(c(cc1)C)F
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCc1ccc(c(c1)F)C)c1ccccn1
• InChI: InChI=1S/C22H22FN5O/c1-14-6-7-16(11-18(14)23)12-25-21-17-8-10-28(15(2)29)13-20(17)26-22(27-21)19-5-3-4-9-24-19/h3-7,9,11H,8,10,12-13H2,1-2H3,(H,25,26,27)
• InChIKey: BDDQZGNGDLCZCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.988567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5416021
• LogD (pH = 7.4): 3.5430517
• Log P: 3.5430703
• 摩尔折射率: 121.5833 cm^3
• 极化性: 41.596935 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: 2.05
• LOG S: -3.8
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4