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

• ChemBase编号: 340014
• 分子式: C22H30N6
• 平均质量: 378.5138
• 单一同位素质量: 378.25319499
• SMILES: c1(N2CC(c3n(ccn3)CCCN(C)C)CCC2)nnc(c2c1cccc2)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)c1nnc(c2c1cccc2)C)C
• InChI: InChI=1S/C22H30N6/c1-17-19-9-4-5-10-20(19)22(25-24-17)28-13-6-8-18(16-28)21-23-11-15-27(21)14-7-12-26(2)3/h4-5,9-11,15,18H,6-8,12-14,16H2,1-3H3
• InChIKey: PDKZGABFNKWQOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(3-{2-[1-(4-methylphthalazin-1-yl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)amine
• IUPAC传统名: dimethyl(3-{2-[1-(4-methylphthalazin-1-yl)piperidin-3-yl]imidazol-1-yl}propyl)amine
• 别名: N,N-dimethyl-3-{2-[1-(4-methylphthalazin-1-yl)piperidin-3-yl]-1H-imidazol-1-yl}propan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0858958
• LogD (pH = 7.4): -0.022220654
• Log P: 2.3316364
• 摩尔折射率: 116.3671 cm^3
• 极化性: 44.443268 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 1.96
• LOG S: -2.62
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6