2-amino-4-phenyl-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 668309
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c1(c(nc(nc1)N)c1ccccc1)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C23H25N5O/c24-23-26-16-19(21(27-23)18-9-2-1-3-10-18)22(29)25-13-7-15-28-14-6-11-17-8-4-5-12-20(17)28/h1-5,8-10,12,16H,6-7,11,13-15H2,(H,25,29)(H2,24,26,27)
• InChIKey: BXWGHWBPPJZTJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-phenyl-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-4-phenylpyrimidine-5-carboxamide
• 别名: 2-amino-N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.545364
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1686077
• LogD (pH = 7.4): 3.455955
• Log P: 3.4611692
• 摩尔折射率: 117.4016 cm^3
• 极化性: 44.46294 Å^3
• 极化表面积: 84.14 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: 3
• 质子供体: 2
• Log P: 3.38
• LOG S: -4.91
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6