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

• ChemBase编号: 615085
• 分子式: C24H26ClN5O2
• 平均质量: 451.94854
• 单一同位素质量: 451.17750278
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1CCN(C=O)CCC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=CN1CCCN(CC1)Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H26ClN5O2/c25-20-6-7-22-26-23(24(32)29-11-8-18-4-1-2-5-19(18)14-29)21(30(22)15-20)16-27-9-3-10-28(17-31)13-12-27/h1-2,4-7,15,17H,3,8-14,16H2
• InChIKey: DKPLNVBNINNTCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0144421
• LogD (pH = 7.4): 1.7342811
• Log P: 1.7584714
• 摩尔折射率: 126.2796 cm^3
• 极化性: 47.29668 Å^3
• 极化表面积: 61.16 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: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.27
• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 3