N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 822793
• 分子式: C21H27N7O
• 平均质量: 393.48538
• 单一同位素质量: 393.22770852
• SMILES: c1(c(nn(c1)C)C)CNc1ncc(C(=O)N2CC(Cn3cncc3)CCC2)cc1
• Canonical SMILES: Cn1nc(c(c1)CNc1ccc(cn1)C(=O)N1CCCC(C1)Cn1cncc1)C
• InChI: InChI=1S/C21H27N7O/c1-16-19(14-26(2)25-16)11-24-20-6-5-18(10-23-20)21(29)28-8-3-4-17(13-28)12-27-9-7-22-15-27/h5-7,9-10,14-15,17H,3-4,8,11-13H2,1-2H3,(H,23,24)
• InChIKey: HZKSYNSDCNDGRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-{[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 18.865664
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17160141
• LogD (pH = 7.4): 0.7516618
• Log P: 0.8217508
• 摩尔折射率: 125.4794 cm^3
• 极化性: 41.906155 Å^3
• 极化表面积: 80.87 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: 6
• 质子供体: 1
• Log P: 0.71
• LOG S: -5.71
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6