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

• ChemBase编号: 591820
• 分子式: C21H27N7O
• 平均质量: 393.48538
• 单一同位素质量: 393.22770852
• SMILES: N1(C(=O)c2cnc(NCCc3cn(nc3)C)cc2)CC(Cn2cncc2)CCC1
• Canonical SMILES: Cn1ncc(c1)CCNc1ccc(cn1)C(=O)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C21H27N7O/c1-26-13-17(11-25-26)6-7-23-20-5-4-19(12-24-20)21(29)28-9-2-3-18(15-28)14-27-10-8-22-16-27/h4-5,8,10-13,16,18H,2-3,6-7,9,14-15H2,1H3,(H,23,24)
• InChIKey: KVJLZRSIYLCMQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31858525
• LogD (pH = 7.4): 0.90877527
• Log P: 0.9790419
• 摩尔折射率: 125.6429 cm^3
• 极化性: 41.911716 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.91
• LOG S: -4.95
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 7