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

• ChemBase编号: 383249
• 分子式: C21H27N7O
• 平均质量: 393.48538
• 单一同位素质量: 393.22770852
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(N(Cc2n[nH]c(c2)C)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(Cc1n[nH]c(c1)C)C)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C21H27N7O/c1-16-12-19(25-24-16)15-26(2)20-5-4-18(13-22-20)21(29)27-10-6-17(7-11-27)14-28-9-3-8-23-28/h3-5,8-9,12-13,17H,6-7,10-11,14-15H2,1-2H3,(H,24,25)
• InChIKey: LZQJKMPRIMOXNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.483135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6815794
• LogD (pH = 7.4): 1.762951
• Log P: 1.7641008
• 摩尔折射率: 125.6849 cm^3
• 极化性: 41.902737 Å^3
• 极化表面积: 82.94 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: 1
• Log P: 1.42
• LOG S: -3.28
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 6