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

• ChemBase编号: 828090
• 分子式: C21H21ClN4O2
• 平均质量: 396.87004
• 单一同位素质量: 396.13530361
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1CC(C1)O)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: OC1CN(C1)Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H21ClN4O2/c22-16-5-6-19-23-20(18(26(19)10-16)13-24-11-17(27)12-24)21(28)25-8-7-14-3-1-2-4-15(14)9-25/h1-6,10,17,27H,7-9,11-13H2
• InChIKey: RANXWGSXFMRDGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.792357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7754219
• LogD (pH = 7.4): 1.8699882
• Log P: 1.8713365
• 摩尔折射率: 109.5769 cm^3
• 极化性: 41.18312 Å^3
• 极化表面积: 61.08 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: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -3.1
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 3