3-({7-acetyl-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)-N-(4-fluorophenyl)propanamide

• ChemBase编号: 381831
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: c12c(nc(nc1NCCC(=O)Nc1ccc(F)cc1)C)CN(C(=O)C)CC2
• Canonical SMILES: O=C(Nc1ccc(cc1)F)CCNc1nc(C)nc2c1CCN(C2)C(=O)C
• InChI: InChI=1S/C19H22FN5O2/c1-12-22-17-11-25(13(2)26)10-8-16(17)19(23-12)21-9-7-18(27)24-15-5-3-14(20)4-6-15/h3-6H,7-11H2,1-2H3,(H,24,27)(H,21,22,23)
• InChIKey: UTDZWBFGSZTLRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({7-acetyl-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)-N-(4-fluorophenyl)propanamide
• IUPAC传统名: 3-({7-acetyl-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)-N-(4-fluorophenyl)propanamide
• 别名: N~3~-(7-acetyl-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-N~1~-(4-fluorophenyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 14.395493
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3099235
• LogD (pH = 7.4): 1.5223409
• Log P: 1.5258533
• 摩尔折射率: 102.733 cm^3
• 极化性: 37.15773 Å^3
• 极化表面积: 87.22 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: 2
• Log P: 1.48
• LOG S: -3.17
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5