dimethyl(3-{2-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)amine

• ChemBase编号: 761169
• 分子式: C21H34N6
• 平均质量: 370.53486
• 单一同位素质量: 370.28449512
• SMILES: c1(C2CN(c3nc(nc(c3)CCC)C)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCCC(C1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C21H34N6/c1-5-8-19-15-20(24-17(2)23-19)27-12-6-9-18(16-27)21-22-10-14-26(21)13-7-11-25(3)4/h10,14-15,18H,5-9,11-13,16H2,1-4H3
• InChIKey: SEVMALBPJGEAFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(3-{2-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)amine
• IUPAC传统名: dimethyl(3-{2-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-yl]imidazol-1-yl}propyl)amine
• 别名: N,N-dimethyl-3-{2-[1-(2-methyl-6-propyl-4-pyrimidinyl)-3-piperidinyl]-1H-imidazol-1-yl}-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.426835
• LogD (pH = 7.4): 0.918808
• Log P: 3.3790107
• 摩尔折射率: 112.7271 cm^3
• 极化性: 42.34908 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 2.36
• LOG S: -2.91
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 8