{[6-chloro-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine

• ChemBase编号: 858849
• 分子式: C25H25ClN4O2
• 平均质量: 448.9446
• 单一同位素质量: 448.16660374
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(Cc1oc(cc1)C)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CN(Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2)Cc1ccc(o1)C
• InChI: InChI=1S/C25H25ClN4O2/c1-17-7-9-21(32-17)15-28(2)16-22-24(27-23-10-8-20(26)14-30(22)23)25(31)29-12-11-18-5-3-4-6-19(18)13-29/h3-10,14H,11-13,15-16H2,1-2H3
• InChIKey: ATQDPUBJNYEZAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[6-chloro-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: {[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine
• 别名: 1-[6-chloro-2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]-N-methyl-N-[(5-methyl-2-furyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1597142
• LogD (pH = 7.4): 3.515431
• Log P: 3.6574774
• 摩尔折射率: 127.7366 cm^3
• 极化性: 47.65928 Å^3
• 极化表面积: 53.99 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: 0
• Log P: 4.48
• LOG S: -5.05
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 5