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

• ChemBase编号: 602414
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: N1(C(=O)c2cnc(N(Cc3ncccc3)C)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)N(Cc1ccccn1)C
• InChI: InChI=1S/C22H31N5O/c1-5-20-16-26(12-13-27(20)17(2)3)22(28)18-9-10-21(24-14-18)25(4)15-19-8-6-7-11-23-19/h6-11,14,17,20H,5,12-13,15-16H2,1-4H3
• InChIKey: ZSPVPMCJIVYBGM-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-(pyridin-2-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-N-methyl-N-(pyridin-2-ylmethyl)pyridin-2-amine
• 别名: 5-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-N-methyl-N-(2-pyridinylmethyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.45087382
• LogD (pH = 7.4): 2.268266
• Log P: 2.9039397
• 摩尔折射率: 113.6088 cm^3
• 极化性: 43.15075 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: 2.99
• LOG S: -3.27
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4