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

• ChemBase编号: 551012
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c1(nnc(c2c1cccc2)C)N1CCC(c2n(ccn2)CCN(C)C)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)c1nnc(c2c1cccc2)C)C
• InChI: InChI=1S/C21H28N6/c1-16-18-6-4-5-7-19(18)21(24-23-16)26-11-8-17(9-12-26)20-22-10-13-27(20)15-14-25(2)3/h4-7,10,13,17H,8-9,11-12,14-15H2,1-3H3
• InChIKey: OUGRCKPETJFVOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7406603
• LogD (pH = 7.4): 0.51142925
• Log P: 2.1157691
• 摩尔折射率: 111.6557 cm^3
• 极化性: 42.598125 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.31
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5