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

• ChemBase编号: 313624
• 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(NCc2cn(nc2)C)cc1
• Canonical SMILES: Cn1ncc(c1)CNc1ccc(cn1)C(=O)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C20H25N7O/c1-25-14-17(12-24-25)11-21-19-4-3-18(13-22-19)20(28)26-9-5-16(6-10-26)15-27-8-2-7-23-27/h2-4,7-8,12-14,16H,5-6,9-11,15H2,1H3,(H,21,22)
• InChIKey: JRMFGIWLPJWNMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.884111
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8543649
• LogD (pH = 7.4): 0.96977246
• Log P: 0.9714779
• 摩尔折射率: 132.0386 cm^3
• 极化性: 40.063145 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: 0.37
• LOG S: -5.33
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6