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

• ChemBase编号: 862132
• 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(CCn3c(ncc3)C)C)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)N(CCn1ccnc1C)C
• InChI: InChI=1S/C22H34N6O/c1-6-20-16-27(13-14-28(20)17(2)3)22(29)19-7-8-21(24-15-19)25(5)11-12-26-10-9-23-18(26)4/h7-10,15,17,20H,6,11-14,16H2,1-5H3
• InChIKey: UITFAGKWTVGJLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1073955
• LogD (pH = 7.4): 1.4681991
• Log P: 2.3456588
• 摩尔折射率: 118.0565 cm^3
• 极化性: 44.39023 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: 2.79
• LOG S: -3.33
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5