methyl({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})(1H-pyrazol-5-ylmethyl)amine

• ChemBase编号: 541561
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(Cc1[nH]ncc1)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(Cc1ccn[nH]1)Cc1c(nc2n1cccc2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H26N6O/c1-15-7-6-12-26-17(14-24(2)13-16-8-9-21-23-16)18(22-19(15)26)20(27)25-10-4-3-5-11-25/h6-9,12H,3-5,10-11,13-14H2,1-2H3,(H,21,23)
• InChIKey: SGQUNVBAFPUFID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})(1H-pyrazol-5-ylmethyl)amine
• IUPAC传统名: methyl({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})(2H-pyrazol-3-ylmethyl)amine
• 别名: N-methyl-1-[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]-N-(1H-pyrazol-5-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 12.998291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.64196503
• LogD (pH = 7.4): 1.573287
• Log P: 1.6172358
• 摩尔折射率: 108.2171 cm^3
• 极化性: 39.820007 Å^3
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.13
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 5