5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-N-[(6-methylpyridin-2-yl)methyl]pyridin-2-amine

• ChemBase编号: 733072
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: N1(C(=O)c2cnc(NCc3nc(ccc3)C)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)NCc1cccc(n1)C
• InChI: InChI=1S/C22H31N5O/c1-5-20-15-26(11-12-27(20)16(2)3)22(28)18-9-10-21(23-13-18)24-14-19-8-6-7-17(4)25-19/h6-10,13,16,20H,5,11-12,14-15H2,1-4H3,(H,23,24)
• InChIKey: ZKSPNKRKCZFACG-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-[(6-methylpyridin-2-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-N-[(6-methylpyridin-2-yl)methyl]pyridin-2-amine
• 别名: 5-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-N-[(6-methyl-2-pyridinyl)methyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 17.90369
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07652234
• LogD (pH = 7.4): 1.7624904
• Log P: 2.4000442
• 摩尔折射率: 113.9655 cm^3
• 极化性: 43.074306 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 3.01
• LOG S: -4.31
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4