(2S)-2-{[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]amino}-3-phenylpropanamide

• ChemBase编号: 500581
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(nc(ncc1CCC)C)N1CCC(N[C@H](C(=O)N)Cc2ccccc2)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCC(CC1)N[C@H](C(=O)N)Cc1ccccc1)C
• InChI: InChI=1S/C22H31N5O/c1-3-7-18-15-24-16(2)25-22(18)27-12-10-19(11-13-27)26-20(21(23)28)14-17-8-5-4-6-9-17/h4-6,8-9,15,19-20,26H,3,7,10-14H2,1-2H3,(H2,23,28)/t20-/m0/s1
• InChIKey: GTYRQPRVKFCNEW-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]amino}-3-phenylpropanamide
• IUPAC传统名: (2S)-2-{[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]amino}-3-phenylpropanamide
• 别名: N-[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]-L-phenylalaninamide

理论计算性质

JChem

• Acid pKa: 15.717774
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3774443
• LogD (pH = 7.4): 1.9085431
• Log P: 3.2571137
• 摩尔折射率: 113.5081 cm^3
• 极化性: 43.22086 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -4.04
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 8