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

• ChemBase编号: 457291
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c12c(ncnc1CNCC2)NCCC(=O)Nc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)CCNc1ncnc2c1CCNC2
• InChI: InChI=1S/C18H23N5O/c1-2-13-5-3-4-6-15(13)23-17(24)8-10-20-18-14-7-9-19-11-16(14)21-12-22-18/h3-6,12,19H,2,7-11H2,1H3,(H,23,24)(H,20,21,22)
• InChIKey: GFXRNELEBIPWMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.228686
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.38410768
• LogD (pH = 7.4): 1.3323455
• Log P: 1.9039683
• 摩尔折射率: 97.9685 cm^3
• 极化性: 35.837086 Å^3
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.59
• LOG S: -2.93
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 6