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

• ChemBase编号: 640865
• 分子式: C17H20FN5O
• 平均质量: 329.3720032
• 单一同位素质量: 329.16518851
• SMILES: c12c(ncnc1CNCC2)NCCC(=O)Nc1c(cc(cc1)F)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCNc1ncnc2c1CCNC2
• InChI: InChI=1S/C17H20FN5O/c1-11-8-12(18)2-3-14(11)23-16(24)5-7-20-17-13-4-6-19-9-15(13)21-10-22-17/h2-3,8,10,19H,4-7,9H2,1H3,(H,23,24)(H,20,21,22)
• InChIKey: VWJWSZCCIXRZNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.561054
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6859744
• LogD (pH = 7.4): 1.0304788
• Log P: 1.6021016
• 摩尔折射率: 93.5839 cm^3
• 极化性: 33.682583 Å^3
• 极化表面积: 78.94 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: 3
• Log P: 1.44
• LOG S: -2.83
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 5