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

• ChemBase编号: 504694
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: N1(C(=O)c2cnc(NCc3cn(nc3)C)cc2)CC(Cn2cncc2)CCC1
• Canonical SMILES: Cn1ncc(c1)CNc1ccc(cn1)C(=O)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C20H25N7O/c1-25-12-17(10-24-25)9-22-19-5-4-18(11-23-19)20(28)27-7-2-3-16(14-27)13-26-8-6-21-15-26/h4-6,8,10-12,15-16H,2-3,7,9,13-14H2,1H3,(H,22,23)
• InChIKey: TWEOODVQBSNJSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.883753
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.04083508
• LogD (pH = 7.4): 0.62029916
• Log P: 0.69038063
• 摩尔折射率: 120.8879 cm^3
• 极化性: 40.147343 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: 0.49
• LOG S: -4.55
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6