methyl({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase编号: 684074
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: c1(c(n2c(n1)cccc2)CN(Cc1n[nH]c2c1CCCC2)C)C(=O)N1CCOCC1
• Canonical SMILES: CN(Cc1c(nc2n1cccc2)C(=O)N1CCOCC1)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C22H28N6O2/c1-26(14-18-16-6-2-3-7-17(16)24-25-18)15-19-21(22(29)27-10-12-30-13-11-27)23-20-8-4-5-9-28(19)20/h4-5,8-9H,2-3,6-7,10-15H2,1H3,(H,24,25)
• InChIKey: KYYPLPLHDROGCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC传统名: methyl({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• 别名: N-methyl-1-[2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.422791
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.68916476
• LogD (pH = 7.4): 1.3898978
• Log P: 1.4127665
• 摩尔折射率: 117.2224 cm^3
• 极化性: 43.399353 Å^3
• 极化表面积: 78.76 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: 6
• 质子供体: 1
• Log P: 0.99
• LOG S: -3.05
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 5