N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-N-methylpyridin-2-amine

• ChemBase编号: 826245
• 分子式: C22H34N6O
• 平均质量: 398.54496
• 单一同位素质量: 398.27940974
• SMILES: N1(C(=O)c2cnc(N(Cc3n(ccn3)CC)C)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)N(Cc1nccn1CC)C
• InChI: InChI=1S/C22H34N6O/c1-6-19-15-27(12-13-28(19)17(3)4)22(29)18-8-9-20(24-14-18)25(5)16-21-23-10-11-26(21)7-2/h8-11,14,17,19H,6-7,12-13,15-16H2,1-5H3
• InChIKey: PQTHPWYUMXITNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-N-methylpyridin-2-amine
• IUPAC传统名: 5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methylpyridin-2-amine
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.392785
• LogD (pH = 7.4): 1.9233924
• Log P: 2.5753207
• 摩尔折射率: 118.215 cm^3
• 极化性: 44.464924 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.07
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4