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

• ChemBase编号: 533775
• 分子式: C24H25ClN4O
• 平均质量: 420.9345
• 单一同位素质量: 420.17168912
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(CC=C)CC=C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: C=CCN(Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2)CC=C
• InChI: InChI=1S/C24H25ClN4O/c1-3-12-27(13-4-2)17-21-23(26-22-10-9-20(25)16-29(21)22)24(30)28-14-11-18-7-5-6-8-19(18)15-28/h3-10,16H,1-2,11-15,17H2
• InChIKey: FFPLEMFDPKHFCH-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}bis(prop-2-en-1-yl)amine
• IUPAC传统名: {[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}bis(prop-2-en-1-yl)amine
• 别名: N-allyl-N-{[6-chloro-2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6541214
• LogD (pH = 7.4): 3.998279
• Log P: 4.135696
• 摩尔折射率: 123.9088 cm^3
• 极化性: 46.3162 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.59
• LOG S: -4.57
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 7