dimethyl(3-{2-[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)amine

• ChemBase编号: 588068
• 分子式: C21H34N6
• 平均质量: 370.53486
• 单一同位素质量: 370.28449512
• SMILES: c1(nc(ncc1CCC)C)N1CCC(c2n(ccn2)CCCN(C)C)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCC(CC1)c1nccn1CCCN(C)C)C
• InChI: InChI=1S/C21H34N6/c1-5-7-19-16-23-17(2)24-21(19)27-13-8-18(9-14-27)20-22-10-15-26(20)12-6-11-25(3)4/h10,15-16,18H,5-9,11-14H2,1-4H3
• InChIKey: JUVQJFSOPGOQRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(3-{2-[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)amine
• IUPAC传统名: dimethyl(3-{2-[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]imidazol-1-yl}propyl)amine
• 别名: N,N-dimethyl-3-{2-[1-(2-methyl-5-propyl-4-pyrimidinyl)-4-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): -1.9000093
• LogD (pH = 7.4): 0.89563704
• Log P: 3.3034194
• 摩尔折射率: 113.3049 cm^3
• 极化性: 42.35084 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: 2.33
• LOG S: -2.88
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 8