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

• ChemBase编号: 372173
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(NCCc2ncc[nH]2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCCc1[nH]ccn1)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C20H25N7O/c28-20(26-12-5-16(6-13-26)15-27-11-1-7-25-27)17-2-3-18(24-14-17)21-8-4-19-22-9-10-23-19/h1-3,7,9-11,14,16H,4-6,8,12-13,15H2,(H,21,24)(H,22,23)
• InChIKey: YKPMEOJNIPYIMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.640509
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.38889253
• LogD (pH = 7.4): 0.5302488
• Log P: 0.73532706
• 摩尔折射率: 120.1164 cm^3
• 极化性: 40.07572 Å^3
• 极化表面积: 91.73 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: 4
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.42
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 7