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

• ChemBase编号: 678271
• 分子式: C26H29ClN4O
• 平均质量: 448.98766
• 单一同位素质量: 448.20298925
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(C(C1CC1)C1CC1)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CN(C(C1CC1)C1CC1)Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C26H29ClN4O/c1-29(25(18-6-7-18)19-8-9-19)16-22-24(28-23-11-10-21(27)15-31(22)23)26(32)30-13-12-17-4-2-3-5-20(17)14-30/h2-5,10-11,15,18-19,25H,6-9,12-14,16H2,1H3
• InChIKey: BAXVLUDDVQJEOT-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}(dicyclopropylmethyl)methylamine
• IUPAC传统名: {[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(dicyclopropylmethyl)methylamine
• 别名: N-{[6-chloro-2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1,1-dicyclopropyl-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0665176
• LogD (pH = 7.4): 2.6339269
• Log P: 4.294118
• 摩尔折射率: 129.1376 cm^3
• 极化性: 49.023987 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.76
• LOG S: -4.28
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6