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

• ChemBase编号: 423275
• 分子式: C21H27N7O
• 平均质量: 393.48538
• 单一同位素质量: 393.22770852
• SMILES: c1(c([nH]nc1C)C)CNc1ncc(C(=O)N2CCC(Cn3nccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1c(C)n[nH]c1C)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C21H27N7O/c1-15-19(16(2)26-25-15)13-23-20-5-4-18(12-22-20)21(29)27-10-6-17(7-11-27)14-28-9-3-8-24-28/h3-5,8-9,12,17H,6-7,10-11,13-14H2,1-2H3,(H,22,23)(H,25,26)
• InChIKey: IWDCKIHJSZIBAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.045594
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0589207
• LogD (pH = 7.4): 1.176994
• Log P: 1.1787333
• 摩尔折射率: 126.5638 cm^3
• 极化性: 41.823704 Å^3
• 极化表面积: 91.73 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: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -3.19
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 6