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

• ChemBase编号: 342401
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: N1(C(=O)c2cnc(N(Cc3ncccc3C)C)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)N(Cc1ncccc1C)C
• InChI: InChI=1S/C23H33N5O/c1-6-20-15-27(12-13-28(20)17(2)3)23(29)19-9-10-22(25-14-19)26(5)16-21-18(4)8-7-11-24-21/h7-11,14,17,20H,6,12-13,15-16H2,1-5H3
• InChIKey: MRTOVCCAMVBCBE-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-[(3-methylpyridin-2-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-N-methyl-N-[(3-methylpyridin-2-yl)methyl]pyridin-2-amine
• 别名: 5-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-N-methyl-N-[(3-methyl-2-pyridinyl)methyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9252507
• LogD (pH = 7.4): 2.7811446
• Log P: 3.4173613
• 摩尔折射率: 118.65 cm^3
• 极化性: 44.91659 Å^3
• 极化表面积: 52.57 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: 3.44
• LOG S: -3.28
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4