2-methyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 602469
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n12c(nc(c1)CNC(=O)C1N(Cc3c(C1)cccc3)C)ccc(c2)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C20H22N4O/c1-14-7-8-19-22-17(13-24(19)11-14)10-21-20(25)18-9-15-5-3-4-6-16(15)12-23(18)2/h3-8,11,13,18H,9-10,12H2,1-2H3,(H,21,25)
• InChIKey: CDONUUZKJTWWFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-methyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-methyl-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.713157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2457467
• LogD (pH = 7.4): 2.0288568
• Log P: 2.1668742
• 摩尔折射率: 99.4691 cm^3
• 极化性: 37.694397 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.39
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 3